CAS 940289-57-6|5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide|5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide|5-(5-CHL...

基本信息

化学结构

分子式

C₁₉H₁₈ClN₃O₄

分子量

387.81692

精确质量

387.09858375

电荷

InChI

InChI=1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)

InChIKey

HUNAOTXNHVALTN-UHFFFAOYSA-N

Canonic Smiles

CCNC(=O)c1n[nH]c(c1c1ccc(cc1)OC)c1cc(Cl)c(cc1O)O

Isomeric Smiles

COc1ccc(cc1)c1c(C(=O)NCC)n[nH]c1c1cc(Cl)c(O)cc1O

计算属性

JChem

Acid pKa

7.376624

质子受体

质子供体

LogD (pH = 5.5)

3.1424055

LogD (pH = 7.4)

2.8276553

Log P

3.148099

摩尔折射率

103.4768

极化性

41.166397

极化表面积

107.47

可自由旋转的化学键

里宾斯基五规则

true

ALOGPS 2.1

Log P

3.65

LOG S

-4.08

溶解度

3.24e-02 g/l

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC传统名

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide 5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide

IUPAC标准名

5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-3-carboxamide 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

别名

5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)-1H-PYRAZOLE-3-CARBOXAMIDEVER-49009CCT0129397

名称和标识

数据登录号

PubChem SID

99443966160968569

PubChem CID

5327095

CAS号

940289-57-6

数据登录号

化合物性质