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

• ChemBase编号: 859946
• 分子式: C25H24N4O
• 平均质量: 396.48426
• 单一同位素质量: 396.19501141
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)NCc1ccccc1c1ccccc1
• InChI: InChI=1S/C25H24N4O/c30-25(24-19-29(28-27-24)17-9-12-20-10-3-1-4-11-20)26-18-22-15-7-8-16-23(22)21-13-5-2-6-14-21/h1-8,10-11,13-16,19H,9,12,17-18H2,(H,26,30)
• InChIKey: TVGSHQZEWOBROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.681431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.309798
• LogD (pH = 7.4): 5.309778
• Log P: 5.3097982
• 摩尔折射率: 130.6389 cm^3
• 极化性: 46.49136 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.75
• LOG S: -6.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8