N-[(3-chlorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 338449
• 分子式: C18H15ClF2N4O
• 平均质量: 376.7877064
• 单一同位素质量: 376.09024524
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C18H15ClF2N4O/c1-24(9-12-4-2-5-13(19)8-12)18(26)17-11-25(23-22-17)10-14-15(20)6-3-7-16(14)21/h2-8,11H,9-10H2,1H3
• InChIKey: UZHXMVUQPIHEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-1-[(2,6-difluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(3-chlorobenzyl)-1-(2,6-difluorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0424676
• LogD (pH = 7.4): 4.0424676
• Log P: 4.0424676
• 摩尔折射率: 106.281 cm^3
• 极化性: 35.060276 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5