CAS 57-96-5|Anturanil|Anturen|sulfinpyrazone|Diphenylpyrazone|Novopyrazone|Anturane|Sulfinpyrazon|Sulfinpyrazine|4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione|Sulphinpyrazone|Apo-S...

基本信息

化学结构

分子式

C₂₃H₂₀N₂O₃S

分子量

404.4815

精确质量

404.11946351

电荷

InChI

InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2

InChIKey

MBGGBVCUIVRRBF-UHFFFAOYSA-N

Canonic Smiles

O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)c1ccccc1)c1ccccc1

Isomeric Smiles

S(=O)(CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1)c1ccccc1

计算属性

JChem

LogD (pH = 7.4)

1.10

LogD (pH = 5.5)

1.67

Log P

3.19

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

3.86

极化表面积

57.69

极化性

42.96

摩尔折射率

113.62

LOG S

-4.66

数据来源

名称和标识

商标名

AnturaneNovopyrazoneAnturenAnturanilApo-SulfinpyrazoneAnturanoAnturidinEnturenAnturanEnturan

别名

SulfinpyrazonDiphenylpyrazoneSulfinpyrazoneSulphinpyrazoneSulfoxyphenylpyrazolidineSulfinpyrazineUsaf Ge-13(±)-磺吡酮(±)-Sulfinpyrazone1,2-二苯基-4-(苯亚砜基乙基)-3,5-吡咯烷二酮4-(Phenylsulfoxyethyl)-1,2-diphenyl-3,5-pyrazolidinedione(±)-SULFINPYRAZONE1,2-Diphenyl-4-[2-(phenylsulfinyl)ethyl-3,5-pyrazolidinedione1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl) pyrazolidine1,2-Diphenyl-4-(2'-phenylsulfinethyl)-3,5-pyrazolidinedione4-(2-Benzenesulfinylethyl)-1,2-diphenylpyrazolidine-3,5-dione1,2-Diphenyl-3,5-dioxo-4-(2-phenylsulfinylethyl)pyrazolidineAnturane (TN)SulfinpyrazoneSulfoxyphenylpyrazolidinesulfinpyrazone

IUPAC传统名

sulfinpyrazone

IUPAC标准名

4-[2-(benzenesulfinyl)ethyl]-1,2-diphenylpyrazolidine-3,5-dione

API名称

Sulfinpyrazone

名称和标识

数据登录号

PubChem SID

160964472248998414650491814718483

PubChem CID

5342