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

• ChemBase编号: 780348
• 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)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Cn1nc(cc1N)C
• InChI: InChI=1S/C13H19N7O/c1-9-5-11(14)20(18-9)7-12(21)19-4-2-3-10(6-19)13-15-8-16-17-13/h5,8,10H,2-4,6-7,14H2,1H3,(H,15,16,17)
• InChIKey: WYRCTZGWQHDXNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.861571
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6421876
• LogD (pH = 7.4): -1.6207582
• Log P: -1.6190134
• 摩尔折射率: 90.4607 cm^3
• 极化性: 28.995392 Å^3
• 极化表面积: 105.72 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: 2
• Log P: -0.74
• LOG S: -1.99
• 极化表面积: 105.72 Å^2
• 可自由旋转的化学键: 3