5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 735149
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: c12CN(C(=O)C3CN(C(=O)CC3)CCOC)CCc1[nH]nc2CC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCc2c(C1)c(CC)n[nH]2
• InChI: InChI=1S/C17H26N4O3/c1-3-14-13-11-21(7-6-15(13)19-18-14)17(23)12-4-5-16(22)20(10-12)8-9-24-2/h12H,3-11H2,1-2H3,(H,18,19)
• InChIKey: QMHVAVFVLKEQDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 5-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1-(2-methoxyethyl)piperidin-2-one
• 别名: 5-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 14.468934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34815052
• LogD (pH = 7.4): -0.3475352
• Log P: -0.3475273
• 摩尔折射率: 91.3165 cm^3
• 极化性: 34.53231 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.65
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5