1-phenyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 422273
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N[C@@H]1CC[C@@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C17H19N7O/c25-17(16-10-18-22-24(16)15-4-2-1-3-5-15)21-13-6-8-14(9-7-13)23-11-19-20-12-23/h1-5,10-14H,6-9H2,(H,21,25)/t13-,14-
• InChIKey: JGHLYMWZRSXWRP-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.379051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7213729
• LogD (pH = 7.4): 0.7216315
• Log P: 0.7216352
• 摩尔折射率: 95.1774 cm^3
• 极化性: 35.153576 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.21
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4