2-{[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 787776
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(C(=O)N2CC(c3n(ccn3)Cc3ncccc3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H22N6O/c29-22(19-14-25-28-12-4-2-8-20(19)28)27-11-5-6-17(15-27)21-24-10-13-26(21)16-18-7-1-3-9-23-18/h1-4,7-10,12-14,17H,5-6,11,15-16H2
• InChIKey: NCINDXACOKXXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[2-(1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 3-({3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3031613
• LogD (pH = 7.4): 2.0159912
• Log P: 2.0433285
• 摩尔折射率: 120.7176 cm^3
• 极化性: 42.132145 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 0.37
• LOG S: -1.03
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4