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

• ChemBase编号: 372312
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 333.19132301
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H23N7O2/c1-3-12(15-17-9(2)20-24-15)18-14(23)13-8-22(21-19-13)11-6-4-10(16)5-7-11/h8,10-12H,3-7,16H2,1-2H3,(H,18,23)/t10-,11+,12?
• InChIKey: LTPCVSATQLDHBQ-FOSCPWQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449408
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5034504
• LogD (pH = 7.4): -2.1202776
• Log P: 0.46658978
• 摩尔折射率: 99.4607 cm^3
• 极化性: 32.9605 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: -0.77
• LOG S: -2.28
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 5