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

• ChemBase编号: 417372
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nc(no1)c1cnccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C17H20N8O2/c18-12-3-5-13(6-4-12)25-10-14(22-24-25)17(26)20-9-15-21-16(23-27-15)11-2-1-7-19-8-11/h1-2,7-8,10,12-13H,3-6,9,18H2,(H,20,26)/t12-,13+
• InChIKey: IQGWSVAKLZUZAV-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -2.917339
• LogD (pH = 7.4): -2.5278494
• Log P: 0.024189498
• 摩尔折射率: 119.0726 cm^3
• 极化性: 36.86472 Å^3
• 极化表面积: 137.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.336307
• 质子受体: 7
• 质子供体: 2

Provided by Chembridge

• Log P: -0.21
• LOG S: -3.02
• 极化表面积: 137.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 2