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

• ChemBase编号: 426937
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc(c2ccccc2)ccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1cccc(c1)c1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(21-16-26(25-24-21)20-12-5-2-6-13-20)23-15-17-8-7-11-19(14-17)18-9-3-1-4-10-18/h1,3-4,7-11,14,16,20H,2,5-6,12-13,15H2,(H,23,27)
• InChIKey: VHARKRSHQKUMHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.691326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6513653
• LogD (pH = 7.4): 4.651346
• Log P: 4.6513658
• 摩尔折射率: 117.6845 cm^3
• 极化性: 41.740734 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 4.61
• LOG S: -6.73
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5