1-(cyclopropylmethyl)-5-(6-oxo-1,6-dihydropyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 390313
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]c(=O)ccc1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1cccc(=O)[nH]1)CC1CC1
• InChI: InChI=1S/C17H18N4O4/c22-14-3-1-2-12(18-14)16(23)20-7-6-13-11(9-20)15(17(24)25)19-21(13)8-10-4-5-10/h1-3,10H,4-9H2,(H,18,22)(H,24,25)
• InChIKey: VZSZJARKGBSRCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(6-oxo-1,6-dihydropyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(6-oxo-1H-pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(6-oxo-1,6-dihydropyridin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1322618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3488514
• LogD (pH = 7.4): -3.4668934
• Log P: -0.007570236
• 摩尔折射率: 102.6059 cm^3
• 极化性: 33.190178 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -1.25
• LOG S: -1.94
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4