2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 484699
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1cnnc1)Cn1nc(cc1N)C
• InChI: InChI=1S/C13H19N7O/c1-10-6-12(14)20(17-10)7-13(21)18-4-2-11(3-5-18)19-8-15-16-9-19/h6,8-9,11H,2-5,7,14H2,1H3
• InChIKey: BUHPFRRSORPVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]ethanone
• 别名: 3-methyl-1-{2-oxo-2-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]ethyl}-1H-pyrazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1572392
• LogD (pH = 7.4): -2.1344278
• Log P: -2.1341293
• 摩尔折射率: 90.7955 cm^3
• 极化性: 28.99549 Å^3
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -1.83
• 极化表面积: 94.86 Å^2
• 可自由旋转的化学键: 3