5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 748866
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(c2c(n[nH]1)CCN(C2)CC1(C(=O)N(CCc2ccccc2)CCC1)O)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c1-23-20(28)19-17-14-26(12-9-18(17)24-25-19)15-22(30)10-5-11-27(21(22)29)13-8-16-6-3-2-4-7-16/h2-4,6-7,30H,5,8-15H2,1H3,(H,23,28)(H,24,25)
• InChIKey: GLOPULHRMPABTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-N-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-N-methyl-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}-N-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.401533
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6019595
• LogD (pH = 7.4): 0.04286232
• Log P: 0.27451697
• 摩尔折射率: 115.4836 cm^3
• 极化性: 43.503204 Å^3
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.12
• LOG S: -3.41
• 极化表面积: 101.56 Å^2
• 可自由旋转的化学键: 6