4-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-imidazole-5-carboxamide

• ChemBase编号: 703185
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(c(nc[nH]1)c1ccccc1)C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1[nH]cnc1c1ccccc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H20N6O/c25-18(17-16(19-10-20-17)13-4-2-1-3-5-13)23-14-6-8-15(9-7-14)24-11-21-22-12-24/h1-5,10-12,14-15H,6-9H2,(H,19,20)(H,23,25)/t14-,15-
• InChIKey: JQKUCIIZHRZQFJ-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-imidazole-5-carboxamide
• IUPAC传统名: 5-phenyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-3H-imidazole-4-carboxamide
• 别名: 4-phenyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.169217
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9069523
• LogD (pH = 7.4): 0.9303187
• Log P: 0.93129826
• 摩尔折射率: 96.1777 cm^3
• 极化性: 36.701866 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4