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

• ChemBase编号: 381167
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C22H25N5O/c1-16-7-5-6-10-19(16)21(17-11-13-23-14-12-17)24-22(28)20-15-27(26-25-20)18-8-3-2-4-9-18/h5-7,10-15,18,21H,2-4,8-9H2,1H3,(H,24,28)
• InChIKey: JFFHZVKCADVBKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.757601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9778502
• LogD (pH = 7.4): 4.08255
• Log P: 4.0841293
• 摩尔折射率: 119.7154 cm^3
• 极化性: 41.229267 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.11
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5