1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid|1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid|1-Methyl-3-(trifluorom...

基本信息

化学结构

分子式

C₁₃H₈F₆N₂O₃

分子量

354.2046392

精确质量

354.04391145

电荷

InChI

InChI=1S/C13H8F6N2O3/c1-21-10(8(11(22)23)9(20-21)13(17,18)19)24-7-4-2-3-6(5-7)12(14,15)16/h2-5H,1H3,(H,22,23)

InChIKey

VGTGQSZJFZSRTL-UHFFFAOYSA-N

Canonic Smiles

Cn1nc(c(c1Oc1cccc(c1)C(F)(F)F)C(=O)O)C(F)(F)F

Isomeric Smiles

c1(c(c(n(n1)C)Oc1cc(ccc1)C(F)(F)F)C(=O)O)C(F)(F)F

计算属性

JChem

Acid pKa

3.9951174

质子受体

质子供体

LogD (pH = 5.5)

2.2756293

LogD (pH = 7.4)

0.6279418

Log P

3.7898142

摩尔折射率

79.2871

极化性

24.559902

极化表面积

64.35

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

1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxylic acid

IUPAC标准名

1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

别名

1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoro-methyl)phenoxy]-1H-pyrazole-4-carboxylic acid1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid 97%1-methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenoxy]-1H-pyrazole-4-carboxylic acid

名称和标识

数据登录号

MDL号

MFCD01936007

PubChem SID

162047312

PubChem CID

2775696

数据登录号