1-methyl-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 862823
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)C1COCC1
• InChI: InChI=1S/C13H17N3O4/c1-15-10-2-4-16(12(17)8-3-5-20-7-8)6-9(10)11(14-15)13(18)19/h8H,2-7H2,1H3,(H,18,19)
• InChIKey: QIWGZBUJVYZQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-(oxolane-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-(tetrahydrofuran-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132635
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8645098
• LogD (pH = 7.4): -3.9802904
• Log P: -0.52363706
• 摩尔折射率: 81.9527 cm^3
• 极化性: 26.546982 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: -1.19
• LOG S: -1.53
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 2