1-[2-(dimethylamino)ethyl]-4-[1-ethyl-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 749952
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c12c(n(nc1CO)CC)CCN(C(=O)C1CN(C(=O)C1)CCN(C)C)C2
• Canonical SMILES: OCc1nn(c2c1CN(CC2)C(=O)C1CC(=O)N(C1)CCN(C)C)CC
• InChI: InChI=1S/C18H29N5O3/c1-4-23-16-5-6-22(11-14(16)15(12-24)19-23)18(26)13-9-17(25)21(10-13)8-7-20(2)3/h13,24H,4-12H2,1-3H3
• InChIKey: RVGBBTFPDPJJPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.973502
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6184626
• LogD (pH = 7.4): -2.8631377
• Log P: -1.7637758
• 摩尔折射率: 110.731 cm^3
• 极化性: 37.819954 Å^3
• 极化表面积: 81.91 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: 1
• Log P: -1.54
• LOG S: -1.84
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 6