4-(4-Methoxy-phenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine- 6-carboxylic acid|4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid|4-(4-methoxyphenyl)-3H,4H,5H,6H,7H...

基本信息

化学结构

分子式

C₁₄H₁₅N₃O₃

分子量

273.2872

精确质量

273.11134136

电荷

InChI

InChI=1S/C14H15N3O3/c1-20-9-4-2-8(3-5-9)12-13-10(15-7-16-13)6-11(17-12)14(18)19/h2-5,7,11-12,17H,6H2,1H3,(H,15,16)(H,18,19)

InChIKey

PFPSNQLRSLWTFM-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1)C1NC(Cc2c1nc[nH]2)C(=O)O

Isomeric Smiles

c12c(CC(NC1c1ccc(cc1)OC)C(=O)O)[nH]cn2

计算属性

JChem

Acid pKa

1.1447974

质子受体

质子供体

LogD (pH = 5.5)

-1.9029564

LogD (pH = 7.4)

-1.7720397

Log P

-1.6925994

摩尔折射率

71.446

极化性

27.945652

极化表面积

87.24

可自由旋转的化学键

里宾斯基五规则

true

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

4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid 4-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

别名

4-(4-Methoxy-phenyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine- 6-carboxylic acid4-(4-Methoxy-phenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

IUPAC标准名

4-(4-methoxyphenyl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid 4-(4-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

名称和标识

数据登录号

PubChem SID

160993427

PubChem CID

3256462

MDL号

MFCD00420637MFCD02057973

数据登录号

化合物性质

安全信息

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