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

• ChemBase编号: 673084
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H27N7O2/c19-13-5-7-14(8-6-13)25-11-15(22-24-25)17(26)20-10-9-16-21-18(27-23-16)12-3-1-2-4-12/h11-14H,1-10,19H2,(H,20,26)/t13-,14+
• InChIKey: FEUPKRFQRKEVTR-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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): -1.7747289
• LogD (pH = 7.4): -1.3924873
• Log P: 1.2550606
• 摩尔折射率: 111.7434 cm^3
• 极化性: 37.73474 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: 0.02
• LOG S: -3.25
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6