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

• ChemBase编号: 763406
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: n1c(onc1C(C)C)C(NC(=O)c1nnn(c1)[C@H]1CC[C@@H](N)CC1)C
• Canonical SMILES: CC(c1onc(n1)C(C)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C16H25N7O2/c1-9(2)14-19-16(25-21-14)10(3)18-15(24)13-8-23(22-20-13)12-6-4-11(17)5-7-12/h8-12H,4-7,17H2,1-3H3,(H,18,24)/t10?,11-,12+
• InChIKey: XJYIBQXOPSGPRN-YOGCLGLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.451175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8110281
• LogD (pH = 7.4): -1.4278637
• Log P: 1.1594894
• 摩尔折射率: 104.1381 cm^3
• 极化性: 34.787815 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.69
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5