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

• ChemBase编号: 820888
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ncc(C(=O)OC)cc1)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(nc1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C20H18N4O3/c1-27-20(26)14-7-8-17(21-11-14)19(25)24-10-9-16-15(12-24)18(23-22-16)13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,22,23)
• InChIKey: HGTJCQOPLWMMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2357209
• LogD (pH = 7.4): 2.235813
• Log P: 2.235814
• 摩尔折射率: 100.7879 cm^3
• 极化性: 38.829426 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -4.92
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 3