2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)pyridine

• ChemBase编号: 535647
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCCC1c1ccccn1
• InChI: InChI=1S/C17H20N4O/c22-17(13-12-19-21-11-4-2-7-15(13)21)20-10-5-8-16(20)14-6-1-3-9-18-14/h1,3,6,9,12,16H,2,4-5,7-8,10-11H2
• InChIKey: ZBAJOOGSPAVYLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)pyridine
• IUPAC传统名: 2-(1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}pyrrolidin-2-yl)pyridine
• 别名: 3-[(2-pyridin-2-ylpyrrolidin-1-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 0.38
• LOG S: -0.39

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5839437
• LogD (pH = 7.4): 1.598061
• Log P: 1.5982442
• 摩尔折射率: 95.5961 cm^3
• 极化性: 31.78678 Å^3
• 极化表面积: 51.02 Å^2