2-(2-hydroxyethyl)-6-[2-(1-propylpiperidin-4-yl)acetyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one

• ChemBase编号: 670806
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c12c([nH]n(c1=O)CCO)CN(C(=O)CC1CCN(CC1)CCC)CC2
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCc2c(C1)[nH]n(c2=O)CCO
• InChI: InChI=1S/C18H30N4O3/c1-2-6-20-7-3-14(4-8-20)12-17(24)21-9-5-15-16(13-21)19-22(10-11-23)18(15)25/h14,19,23H,2-13H2,1H3
• InChIKey: LHBYLRMGJRBKQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-6-[2-(1-propylpiperidin-4-yl)acetyl]-1H,2H,3H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-6-[2-(1-propylpiperidin-4-yl)acetyl]-1H,4H,5H,7H-pyrazolo[3,4-c]pyridin-3-one
• 别名: 2-(2-hydroxyethyl)-6-[(1-propyl-4-piperidinyl)acetyl]-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): -4.0464063
• LogD (pH = 7.4): -2.6483123
• Log P: -0.7058765
• 摩尔折射率: 108.3909 cm^3
• 极化性: 37.181065 Å^3
• 极化表面积: 76.12 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.58
• 极化表面积: 81.57 Å^2
• 可自由旋转的化学键: 6