N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-methyl-4-(propan-2-yl)piperazine-1-carboxamide

• ChemBase编号: 699690
• 分子式: C13H24N6O
• 平均质量: 280.36926
• 单一同位素质量: 280.20115942
• SMILES: c1(nc(n(n1)C)C)NC(=O)N1CC(N(CC1)C(C)C)C
• Canonical SMILES: O=C(N1CCN(C(C1)C)C(C)C)Nc1nn(c(n1)C)C
• InChI: InChI=1S/C13H24N6O/c1-9(2)19-7-6-18(8-10(19)3)13(20)15-12-14-11(4)17(5)16-12/h9-10H,6-8H2,1-5H3,(H,15,16,20)
• InChIKey: CGZOWIPNAKZAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1H-1,2,4-triazol-3-yl)-3-methyl-4-(propan-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(dimethyl-1,2,4-triazol-3-yl)-4-isopropyl-3-methylpiperazine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-1,2,4-triazol-3-yl)-4-isopropyl-3-methylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.647203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2761552
• LogD (pH = 7.4): 0.42910865
• Log P: 0.90503156
• 摩尔折射率: 91.4916 cm^3
• 极化性: 29.515734 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.62
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2