6-(1-cyclopentylpiperidine-4-carbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 345623
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)C1CCN(CC1)C1CCCC1)CC2
• Canonical SMILES: OCCn1[nH]c2c(c1=O)CCN(C2)C(=O)C1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C19H30N4O3/c24-12-11-23-19(26)16-7-10-22(13-17(16)20-23)18(25)14-5-8-21(9-6-14)15-3-1-2-4-15/h14-15,20,24H,1-13H2
• InChIKey: YXRNFSZWTZHOTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-cyclopentylpiperidine-4-carbonyl)-2-(2-hydroxyethyl)-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 6-(1-cyclopentylpiperidine-4-carbonyl)-2-(2-hydroxyethyl)-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 6-[(1-cyclopentylpiperidin-4-yl)carbonyl]-2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-pyrazolo[3,4-c]pyridin-3-one

理论计算性质

JChem

• Acid pKa: 15.523905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8540134
• LogD (pH = 7.4): -2.7716744
• Log P: -0.41910648
• 摩尔折射率: 110.9564 cm^3
• 极化性: 38.29665 Å^3
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.81
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 4