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

• ChemBase编号: 577069
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(on1)C1CCCC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H25N7O2/c18-12-5-7-13(8-6-12)24-10-14(21-23-24)16(25)19-9-15-20-17(26-22-15)11-3-1-2-4-11/h10-13H,1-9,18H2,(H,19,25)/t12-,13+
• InChIKey: YFHRYNIWZQMDCF-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.387382
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9654697
• LogD (pH = 7.4): -1.581985
• Log P: 0.9867112
• 摩尔折射率: 107.044 cm^3
• 极化性: 35.904568 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: -3.0
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5