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

• ChemBase编号: 397879
• 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)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H22N4O/c29-24(23-18-28(27-26-23)15-14-19-8-3-1-4-9-19)25-17-20-10-7-13-22(16-20)21-11-5-2-6-12-21/h1-13,16,18H,14-15,17H2,(H,25,29)
• InChIKey: QIQYEZBHHLLOHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.6976795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.865229
• LogD (pH = 7.4): 4.86521
• Log P: 4.8652296
• 摩尔折射率: 126.0379 cm^3
• 极化性: 44.642944 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: 4.67
• LOG S: -6.98
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7