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

• ChemBase编号: 525404
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cn1nc(cc1N)C
• InChI: InChI=1S/C17H23N5O2/c1-12-3-4-14(19-10-12)17(24)5-7-21(8-6-17)16(23)11-22-15(18)9-13(2)20-22/h3-4,9-10,24H,5-8,11,18H2,1-2H3
• InChIKey: DJCUICZFILHAOT-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-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-amino-3-methylpyrazol-1-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5823032
• LogD (pH = 7.4): -0.44289404
• Log P: -0.44086537
• 摩尔折射率: 101.9456 cm^3
• 极化性: 34.50108 Å^3
• 极化表面积: 97.27 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: -0.1
• LOG S: -2.83
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 3