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

• ChemBase编号: 399070
• 分子式: C23H19F2N5O
• 平均质量: 419.4266664
• 单一同位素质量: 419.15576669
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C23H19F2N5O/c1-15-5-2-3-6-17(15)22(16-9-11-26-12-10-16)27-23(31)21-14-30(29-28-21)13-18-19(24)7-4-8-20(18)25/h2-12,14,22H,13H2,1H3,(H,27,31)
• InChIKey: IHOMQITWUGVNHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.754869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1884565
• LogD (pH = 7.4): 4.2931566
• Log P: 4.294736
• 摩尔折射率: 123.7466 cm^3
• 极化性: 41.708508 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6