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

• ChemBase编号: 860740
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NC(c1ccc(cc1)C)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C25H25N5O/c1-19-9-11-21(12-10-19)24(22-13-15-26-16-14-22)27-25(31)23-18-30(29-28-23)17-5-8-20-6-3-2-4-7-20/h2-4,6-7,9-16,18,24H,5,8,17H2,1H3,(H,27,31)
• InChIKey: XSQIVOVNAKDXMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.769586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.63628
• LogD (pH = 7.4): 4.740983
• Log P: 4.742562
• 摩尔折射率: 132.6698 cm^3
• 极化性: 45.956104 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.51
• LOG S: -7.04
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8