[1-methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}sulfanyl)-1H-imidazol-5-yl]methanol|5-(Hydroxymethyl)-1-methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}sulphanyl)-1H-imidazole|[3-methyl-2-({2-[3-(t...

基本信息

化学结构

分子式

C₁₄H₁₅F₃N₂O₂S

分子量

332.3413096

精确质量

332.08063339

电荷

InChI

InChI=1S/C14H15F3N2O2S/c1-19-11(9-20)8-18-13(19)22-6-5-21-12-4-2-3-10(7-12)14(15,16)17/h2-4,7-8,20H,5-6,9H2,1H3

InChIKey

JHIITJAKWTUWPX-UHFFFAOYSA-N

Canonic Smiles

OCc1cnc(n1C)SCCOc1cccc(c1)C(F)(F)F

Isomeric Smiles

n1c(SCCOc2cccc(c2)C(F)(F)F)n(c(c1)CO)C

计算属性

JChem

Acid pKa

14.425775

质子受体

质子供体

LogD (pH = 5.5)

2.7386012

LogD (pH = 7.4)

2.804855

Log P

2.805783

摩尔折射率

79.5642

极化性

29.538465

极化表面积

47.28

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标准名

[1-methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}sulfanyl)-1H-imidazol-5-yl]methanol

别名

5-(Hydroxymethyl)-1-methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}sulphanyl)-1H-imidazole[1-Methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}thio)-1H-imidazol-5-yl]methanol 97%3-(2-{[5-(Hydroxymethyl)-1-methyl-1H-imidazol-2-yl]sulphanyl}ethoxy)benzotrifluoride

IUPAC传统名

[3-methyl-2-({2-[3-(trifluoromethyl)phenoxy]ethyl}sulfanyl)imidazol-4-yl]methanol

名称和标识

数据登录号

MDL号

MFCD00215157

PubChem SID

162086578

PubChem CID

2775653

数据登录号

化合物性质