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

• ChemBase编号: 372139
• 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)c1ncccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H20N8O2/c18-11-4-6-12(7-5-11)25-10-14(22-24-25)17(26)20-9-15-21-16(23-27-15)13-3-1-2-8-19-13/h1-3,8,10-12H,4-7,9,18H2,(H,20,26)/t11-,12+
• InChIKey: KOPWTDKFTPMWPM-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyridin-2-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-2-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-2-yl-1,2,4-oxadiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.331673
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.524449
• LogD (pH = 7.4): -2.1406322
• Log P: 0.40973097
• 摩尔折射率: 118.7006 cm^3
• 极化性: 36.872528 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

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: -0.62
• LOG S: -2.67
• 极化表面积: 137.64 Å^2
• 可自由旋转的化学键: 5