3-[(dimethylamino)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-ol

• ChemBase编号: 456550
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N2CC(CC2)(CN(C)C)O)c2n(nc1)cccc2
• Canonical SMILES: CN(CC1(O)CCN(C1)C(=O)c1cnn2c1cccc2)C
• InChI: InChI=1S/C15H20N4O2/c1-17(2)10-15(21)6-8-18(11-15)14(20)12-9-16-19-7-4-3-5-13(12)19/h3-5,7,9,21H,6,8,10-11H2,1-2H3
• InChIKey: OGKVVDACXXXHSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 13.982713
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.194338
• LogD (pH = 7.4): -1.5964156
• Log P: 0.0016885083
• 摩尔折射率: 91.6173 cm^3
• 极化性: 31.100325 Å^3
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.15
• LOG S: -1.63
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 3