Methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoro-methyl)phenyl]-1H-1,2,3-triazole-4-carboxylate|methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate|methyl 5-...

基本信息

化学结构

分子式

C₁₄H₁₂F₃N₃O₄

分子量

343.2579896

精确质量

343.07799054

电荷

InChI

InChI=1S/C14H12F3N3O4/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)9-5-3-4-8(6-9)14(15,16)17/h3-6H,7H2,1-2H3

InChIKey

IRRFBYHQQIBZIJ-UHFFFAOYSA-N

Canonic Smiles

COC(=O)Cc1c(nnn1c1cccc(c1)C(F)(F)F)C(=O)OC

Isomeric Smiles

c1(c(nnn1c1cc(C(F)(F)F)ccc1)C(=O)OC)CC(=O)OC

计算属性

JChem

Acid pKa

18.539696

质子受体

质子供体

LogD (pH = 5.5)

2.4490077

LogD (pH = 7.4)

2.4490077

Log P

2.4490077

摩尔折射率

76.3579

极化性

28.595015

极化表面积

83.31

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

别名

Methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoro-methyl)phenyl]-1H-1,2,3-triazole-4-carboxylatemethyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylateMethyl 5-(methoxycarbonylmethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate 97%

IUPAC标准名

methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate

IUPAC传统名

methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylate

名称和标识

数据登录号

MDL号

MFCD00138717

PubChem CID

2775431

PubChem SID

162044979