2-methyl-6-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine

• ChemBase编号: 330725
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1nc(ccc1)C)c1ccccc1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C19H18N4O/c1-13-6-5-9-17(20-13)19(24)23-11-10-16-15(12-23)18(22-21-16)14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H,21,22)
• InChIKey: PTDNGIXIBGFTQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}pyridine
• 别名: 5-[(6-methyl-2-pyridinyl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.066689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3635285
• LogD (pH = 7.4): 2.363705
• Log P: 2.3637073
• 摩尔折射率: 93.3541 cm^3
• 极化性: 36.185974 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2