1-benzoyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine

• ChemBase编号: 538233
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(nc2c([nH]1)CCN(C2)C1CCN(C(=O)c2ccccc2)CC1)c1c[nH]nc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C21H24N6O/c28-21(15-4-2-1-3-5-15)26-9-6-17(7-10-26)27-11-8-18-19(14-27)25-20(24-18)16-12-22-23-13-16/h1-5,12-13,17H,6-11,14H2,(H,22,23)(H,24,25)
• InChIKey: ASRNPTBKPKVJOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• IUPAC传统名: 1-benzoyl-4-[2-(1H-pyrazol-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]piperidine
• 别名: 5-(1-benzoylpiperidin-4-yl)-2-(1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.57675
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9478446
• LogD (pH = 7.4): 0.6862211
• Log P: 1.0456618
• 摩尔折射率: 119.5126 cm^3
• 极化性: 41.368416 Å^3
• 极化表面积: 80.91 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: 2
• Log P: 0.96
• LOG S: -2.77
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3