N-[(1R,2S)-2-phenylcyclohexyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 747518
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C24H28N4O/c29-24(25-22-16-8-7-15-21(22)20-13-5-2-6-14-20)23-18-28(27-26-23)17-9-12-19-10-3-1-4-11-19/h1-6,10-11,13-14,18,21-22H,7-9,12,15-17H2,(H,25,29)/t21-,22+/m0/s1
• InChIKey: NELPNLQHTGFUAV-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-phenylcyclohexyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-phenylcyclohexyl]-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1R*,2S*)-2-phenylcyclohexyl]-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.835446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.236147
• LogD (pH = 7.4): 5.236133
• Log P: 5.236147
• 摩尔折射率: 126.4709 cm^3
• 极化性: 43.983852 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -7.08
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7