3-oxo-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 793222
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C1(C(=O)N[C@@H]2CC[C@@H](n3cnnc3)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H20N4O2/c23-17-9-16(14-3-1-2-4-15(14)17)18(24)21-12-5-7-13(8-6-12)22-10-19-20-11-22/h1-4,10-13,16H,5-9H2,(H,21,24)/t12-,13-,16?
• InChIKey: OEXZWFBVHSTVAC-RRNIMWOJSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: 3-oxo-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1,2-dihydroindene-1-carboxamide
• 别名: 3-oxo-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.302582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5249011
• LogD (pH = 7.4): 0.5251599
• Log P: 0.52516323
• 摩尔折射率: 91.2326 cm^3
• 极化性: 34.007233 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.06
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3