CAS 216959-92-1|4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid|4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid|5-Carboxy-4-methyl-2-(pyrazin-2-yl)-1,3-thiazole|2-(5-Carboxy-4-meth...

基本信息

化学结构

分子式

C₉H₇N₃O₂S

分子量

221.23578

精确质量

221.02589748

电荷

InChI

InChI=1S/C9H7N3O2S/c1-5-7(9(13)14)15-8(12-5)6-4-10-2-3-11-6/h2-4H,1H3,(H,13,14)

InChIKey

XDZXQDHRHGIPRN-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1sc(nc1C)c1cnccn1

Isomeric Smiles

n1cc(ncc1)c1nc(c(s1)C(=O)O)C

计算属性

JChem

Acid pKa

3.0431163

质子受体

质子供体

LogD (pH = 5.5)

-1.8945943

LogD (pH = 7.4)

-2.9405627

Log P

0.5287068

摩尔折射率

63.314

极化性

20.799839

极化表面积

75.97

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

IUPAC标准名

4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid

IUPAC传统名

4-methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid

别名

5-Carboxy-4-methyl-2-(pyrazin-2-yl)-1,3-thiazole2-(5-Carboxy-4-methyl-1,3-thiazol-2-yl)pyrazine4-Methyl-2-(pyrazin-2-yl)-1,3-thiazole-5-carboxylic acid4-methyl-2-(2-pyrazinyl)-1,3-thiazole-5-carboxylic acid4-Methyl-2-(2-pyrazinyl)thiazole-5-carboxylic acid2-(2-Pyrazinyl)-4-methylthiazole-5-carboxylic acid4-甲基-2-(2-吡嗪基)噻唑-5-羧酸

名称和标识

数据登录号

CAS号

PubChem CID

MDL号

PubChem SID

数据登录号

化合物性质