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

• ChemBase编号: 665736
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nc(on1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C13H19N7O2/c1-8-16-12(18-22-8)6-15-13(21)11-7-20(19-17-11)10-4-2-9(14)3-5-10/h7,9-10H,2-6,14H2,1H3,(H,15,21)/t9-,10+
• InChIKey: PPXAWIUIOJTSFI-AOOOYVTPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.389273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5211456
• LogD (pH = 7.4): -3.1376712
• Log P: -0.5683873
• 摩尔折射率: 90.4428 cm^3
• 极化性: 29.31128 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -1.64
• LOG S: -1.34
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 4