N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carboxamide

• ChemBase编号: 599586
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: n12c(C(=O)N[C@H]3CC[C@H](n4cnnc4)CC3)cccc2nnn1
• Canonical SMILES: O=C(c1cccc2n1nnn2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C14H16N8O/c23-14(12-2-1-3-13-18-19-20-22(12)13)17-10-4-6-11(7-5-10)21-8-15-16-9-21/h1-3,8-11H,4-7H2,(H,17,23)/t10-,11-
• InChIKey: LQECUIMQMSTBAP-XYPYZODXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173011
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.15388282
• LogD (pH = 7.4): -0.15362403
• Log P: -0.15362066
• 摩尔折射率: 96.5515 cm^3
• 极化性: 30.242428 Å^3
• 极化表面积: 102.89 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: 6
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.08
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 3