CAS 91138-00-0|5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid|5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid|5-methyl-1-phenylpyrazole-4-carboxylic acid|5-Methyl-1-phenylpyrazole-4-carboxylic Acid...

基本信息

化学结构

分子式

C₁₁H₁₀N₂O₂

分子量

202.2093

精确质量

202.07422757

电荷

InChI

InChI=1S/C11H10N2O2/c1-8-10(11(14)15)7-12-13(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,14,15)

InChIKey

USSMIQWDLWJQDQ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1cnn(c1C)c1ccccc1

Isomeric Smiles

n1cc(c(n1c1ccccc1)C)C(=O)O

计算属性

JChem

Acid pKa

3.252666

质子受体

质子供体

LogD (pH = 5.5)

-0.3254377

LogD (pH = 7.4)

-1.5223144

Log P

1.9162085

摩尔折射率

56.8256

极化性

21.498745

极化表面积

55.12

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-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid5-Methyl-1-phenylpyrazole-4-carboxylic Acid3-甲基-2-苯基吡唑-4-甲酸3-Methyl-2-phenyl-4-pyrazolecarboxylic acid3-甲基-2-苯基-4-吡唑羧酸5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid5-甲基-1-苯基-1H-吡唑-4-羧酸3-Methyl-2-phenylpyrazole-4-carboxylic acid5-甲基-1-苯基l-1H吡唑-4-甲酸5-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

IUPAC标准名

5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid

IUPAC传统名

5-methyl-1-phenylpyrazole-4-carboxylic acid

名称和标识

数据登录号

MDL号

MFCD00067831

PubChem SID

16100039424881338

CAS号

91138-00-0