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

• ChemBase编号: 358622
• 分子式: C24H22N4O
• 平均质量: 382.45768
• 单一同位素质量: 382.17936134
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCc1c(c2ccccc2)cccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1ccccc1c1ccccc1
• InChI: InChI=1S/C24H22N4O/c29-24(23-18-28(27-26-23)16-15-19-9-3-1-4-10-19)25-17-21-13-7-8-14-22(21)20-11-5-2-6-12-20/h1-14,18H,15-17H2,(H,25,29)
• InChIKey: NISVUNGXMYUCCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.680861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.865229
• LogD (pH = 7.4): 4.8652096
• Log P: 4.8652296
• 摩尔折射率: 126.0379 cm^3
• 极化性: 44.643764 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -6.4
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7