1-[(2,6-difluorophenyl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 366036
• 分子式: C20H16F3N5O
• 平均质量: 399.3691496
• 单一同位素质量: 399.13069482
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1F)C
• InChI: InChI=1S/C20H16F3N5O/c1-27(9-14-8-12-7-13(21)5-6-18(12)24-14)20(29)19-11-28(26-25-19)10-15-16(22)3-2-4-17(15)23/h2-8,11,24H,9-10H2,1H3
• InChIKey: KHLNCKUPGFNBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[(5-fluoro-1H-indol-2-yl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.722304
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5998878
• LogD (pH = 7.4): 3.5998878
• Log P: 3.5998878
• 摩尔折射率: 112.6566 cm^3
• 极化性: 38.01049 Å^3

Provided by Chembridge

• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.34