1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde|1-Methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethy l)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde|1-met...

基本信息

化学结构

分子式

C₁₃H₈F₆N₂OS

分子量

354.2708392

精确质量

354.02615321

电荷

InChI

InChI=1S/C13H8F6N2OS/c1-21-11(9(6-22)10(20-21)13(17,18)19)23-8-4-2-3-7(5-8)12(14,15)16/h2-6H,1H3

InChIKey

MJQILMHDSKZRJN-UHFFFAOYSA-N

Canonic Smiles

O=Cc1c(Sc2cccc(c2)C(F)(F)F)n(nc1C(F)(F)F)C

Isomeric Smiles

c1(c(c(n(n1)C)Sc1cc(ccc1)C(F)(F)F)C=O)C(F)(F)F

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

4.533196

LogD (pH = 7.4)

4.533196

Log P

4.533196

摩尔折射率

85.0582

极化性

26.116293

极化表面积

34.89

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-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde

别名

1-Methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethy l)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde1-Methyl-3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenylthio]-1H-pyrazole-4-carboxaldehyde 97%1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}-1H-pyrazole-4-carbaldehyde

IUPAC传统名

1-methyl-3-(trifluoromethyl)-5-{[3-(trifluoromethyl)phenyl]sulfanyl}pyrazole-4-carbaldehyde

名称和标识

数据登录号

MDL号

MFCD01936008

PubChem SID

162046056

PubChem CID

2775700

数据登录号