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

• ChemBase编号: 787612
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1nc(on1)C1CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C15H21N7O2/c16-10-3-5-11(6-4-10)22-8-12(19-21-22)14(23)17-7-13-18-15(24-20-13)9-1-2-9/h8-11H,1-7,16H2,(H,17,23)/t10-,11+
• InChIKey: MLCLFQSNRMGQAN-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.387379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.805948
• LogD (pH = 7.4): -2.4224634
• Log P: 0.14623196
• 摩尔折射率: 97.842 cm^3
• 极化性: 32.250805 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: -1.67
• LOG S: -1.5
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5