2-(5-amino-3-methyl-1H-pyrazol-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 838971
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H24N6O/c1-12-8-15(9-13(2)19-12)21-4-6-22(7-5-21)17(24)11-23-16(18)10-14(3)20-23/h8-10H,4-7,11,18H2,1-3H3
• InChIKey: OSJXEIABLADDRV-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-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]ethanone
• 别名: 1-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-3-methyl-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): -2.2397094
• LogD (pH = 7.4): -1.9178274
• Log P: -0.30545837
• 摩尔折射率: 104.7815 cm^3
• 极化性: 34.93536 Å^3
• 极化表面积: 80.28 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: 3
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.28
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 3