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

• ChemBase编号: 455176
• 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)N(CCc1nc(on1)C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C15H23N7O2/c1-10-17-14(19-24-10)7-8-21(2)15(23)13-9-22(20-18-13)12-5-3-11(16)4-6-12/h9,11-12H,3-8,16H2,1-2H3/t11-,12+
• InChIKey: DTBXLGOTBGIEDZ-TXEJJXNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.094845
• LogD (pH = 7.4): -2.713475
• Log P: 0.11007521
• 摩尔折射率: 100.0389 cm^3
• 极化性: 32.961857 Å^3
• 极化表面积: 115.96 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: 1
• Log P: -1.9
• LOG S: -1.32
• 极化表面积: 115.96 Å^2
• 可自由旋转的化学键: 5