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

• ChemBase编号: 390805
• 分子式: C17H28N8O
• 平均质量: 360.45722
• 单一同位素质量: 360.23860756
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C17H28N8O/c1-11(2)8-14(16-19-10-20-24(16)3)21-17(26)15-9-25(23-22-15)13-6-4-12(18)5-7-13/h9-14H,4-8,18H2,1-3H3,(H,21,26)/t12-,13+,14?
• InChIKey: ZQHFIDJGMHUDNS-PBWFPOADSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.054386
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8799934
• LogD (pH = 7.4): -1.5920553
• Log P: 1.0038058
• 摩尔折射率: 121.4473 cm^3
• 极化性: 37.402416 Å^3
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.91
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6