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

• ChemBase编号: 418579
• 分子式: C16H26N8O
• 平均质量: 346.43064
• 单一同位素质量: 346.22295749
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NC(c1ncnn1C)C(C)C
• Canonical SMILES: CC(C(c1ncnn1C)NC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C16H26N8O/c1-10(2)14(15-18-9-19-23(15)3)20-16(25)13-8-24(22-21-13)12-6-4-11(17)5-7-12/h8-12,14H,4-7,17H2,1-3H3,(H,20,25)/t11-,12+,14?
• InChIKey: VPUJJUIMCAKKLD-ONXXMXGDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.701175
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2465959
• LogD (pH = 7.4): -1.9581853
• Log P: 0.60401994
• 摩尔折射率: 116.7693 cm^3
• 极化性: 35.569668 Å^3
• 极化表面积: 116.54 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: 6
• 质子供体: 2
• Log P: -0.8
• LOG S: -2.35
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5