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

• ChemBase编号: 471901
• 分子式: C17H18N4O4
• 平均质量: 342.34922
• 单一同位素质量: 342.13280508
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncc(cc1)O)CC1CC1)C(=O)O
• Canonical SMILES: Oc1ccc(nc1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C17H18N4O4/c22-11-3-4-13(18-7-11)16(23)20-6-5-14-12(9-20)15(17(24)25)19-21(14)8-10-1-2-10/h3-4,7,10,22H,1-2,5-6,8-9H2,(H,24,25)
• InChIKey: JGHMPDHXKKVBMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(5-hydroxypyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(5-hydroxypyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(5-hydroxypyridin-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: 3.1353948
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4998518
• LogD (pH = 7.4): -2.7502098
• Log P: 0.84338266
• 摩尔折射率: 100.0215 cm^3
• 极化性: 33.080986 Å^3
• 极化表面积: 108.55 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: 6
• 质子供体: 2
• Log P: 0.05
• LOG S: -3.05
• 极化表面积: 108.55 Å^2
• 可自由旋转的化学键: 4