CAS 186896-24-2|5-amino-1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carbonitrile|5-amino-1-tert-butyl-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile|5-Amino-1-(tert-butyl)-3-(4-methylphenyl)-1H-pyrazol...

基本信息

化学结构

分子式

C₁₅H₁₈N₄

分子量

254.33022

精确质量

254.1531466

电荷

InChI

InChI=1S/C15H18N4/c1-10-5-7-11(8-6-10)13-12(9-16)14(17)19(18-13)15(2,3)4/h5-8H,17H2,1-4H3

InChIKey

FDNROCKESXLTQY-UHFFFAOYSA-N

Canonic Smiles

N#Cc1c(nn(c1N)C(C)(C)C)c1ccc(cc1)C

Isomeric Smiles

n1(c(c(c(n1)c1ccc(cc1)C)C#N)N)C(C)(C)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

3.1174912

LogD (pH = 7.4)

3.1180172

Log P

3.1180239

摩尔折射率

88.2477

极化性

30.137087

极化表面积

67.63

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

5-Amino-1-(tert-butyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile5-Amino-1-(1,1-dimethylethyl)-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile5-Amino-1-tert-butyl-3-(4-methylphenyl)-4-cyanopyrazole5-Amino-1-(tert-butyl)-4-cyano-3-(4-methylphenyl)-1H-pyrazole, 4-[5-Amino-1-(tert-butyl)-4-cyano-1H-pyrazol-3-yl]toluene

IUPAC标准名

5-amino-1-tert-butyl-3-(4-methylphenyl)-1H-pyrazole-4-carbonitrile

IUPAC传统名

5-amino-1-tert-butyl-3-(4-methylphenyl)pyrazole-4-carbonitrile

名称和标识

数据登录号

MDL号

MFCD06200927

CAS号

186896-24-2

PubChem SID

162045013