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

• ChemBase编号: 456277
• 分子式: C16H19N7O2S
• 平均质量: 373.43276
• 单一同位素质量: 373.13209388
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H19N7O2S/c17-10-3-5-11(6-4-10)23-9-12(20-22-23)15(24)18-8-14-19-16(25-21-14)13-2-1-7-26-13/h1-2,7,9-11H,3-6,8,17H2,(H,18,24)/t10-,11+
• InChIKey: XWXKZXGMVZHVCJ-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.379572
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0381734
• LogD (pH = 7.4): -1.6546454
• Log P: 0.9116001
• 摩尔折射率: 117.9936 cm^3
• 极化性: 36.475307 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: 0.15
• LOG S: -3.36
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5