N-phenyl-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanamide

• ChemBase编号: 524386
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)Nc1ccccc1)C)c1ccccc1
• Canonical SMILES: CC(N1CCc2c(C1)c(n[nH]2)c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H22N4O/c1-15(21(26)22-17-10-6-3-7-11-17)25-13-12-19-18(14-25)20(24-23-19)16-8-4-2-5-9-16/h2-11,15H,12-14H2,1H3,(H,22,26)(H,23,24)
• InChIKey: WLOKUXJXRBVYQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanamide
• IUPAC传统名: N-phenyl-2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propanamide
• 别名: N-phenyl-2-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.330547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.005072
• LogD (pH = 7.4): 3.3329346
• Log P: 3.46414
• 摩尔折射率: 105.2056 cm^3
• 极化性: 40.681015 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.98
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4