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

• ChemBase编号: 446735
• 分子式: C20H19F2N5O
• 平均质量: 383.3945664
• 单一同位素质量: 383.15576669
• SMILES: c1(C(=O)N(C(C2CC2)c2ncccc2)C)nnn(c1)Cc1c(F)cccc1F
• Canonical SMILES: O=C(N(C(c1ccccn1)C1CC1)C)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C20H19F2N5O/c1-26(19(13-8-9-13)17-7-2-3-10-23-17)20(28)18-12-27(25-24-18)11-14-15(21)5-4-6-16(14)22/h2-7,10,12-13,19H,8-9,11H2,1H3
• InChIKey: QSTNLYJUBUXOMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2807298
• LogD (pH = 7.4): 3.2945762
• Log P: 3.294756
• 摩尔折射率: 110.4844 cm^3
• 极化性: 37.04521 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.34
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6