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

• ChemBase编号: 453733
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N[C@H]1[C@H](c2ccccc2)CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N[C@@H]1CCCC[C@H]1c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-29-19-13-11-17(12-14-19)15-27-16-22(25-26-27)23(28)24-21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-4,7-8,11-14,16,20-21H,5-6,9-10,15H2,1H3,(H,24,28)/t20-,21+/m0/s1
• InChIKey: BPQXJTFKYSWGMK-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.826081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.345246
• LogD (pH = 7.4): 4.3452315
• Log P: 4.345246
• 摩尔折射率: 123.5781 cm^3
• 极化性: 42.88604 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5