N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 568068
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1nc(on1)C(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1noc(n1)C(C)C
• InChI: InChI=1S/C16H25N7O2/c1-10(2)16-19-14(21-25-16)7-8-18-15(24)13-9-23(22-20-13)12-5-3-11(17)4-6-12/h9-12H,3-8,17H2,1-2H3,(H,18,24)/t11-,12+
• InChIKey: IHBQOCNLOMIVOP-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.742427
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.144773
• LogD (pH = 7.4): -1.7625314
• Log P: 0.8850165
• 摩尔折射率: 104.3436 cm^3
• 极化性: 34.789234 Å^3
• 极化表面积: 124.75 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: 7
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.53
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6