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

• ChemBase编号: 707067
• 分子式: C17H17N3O5
• 平均质量: 343.33398
• 单一同位素质量: 343.11682066
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(OCCO3)ccc1)C2)C)C(=O)O
• Canonical SMILES: O=C(c1cccc2c1OCCO2)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C17H17N3O5/c1-19-12-5-6-20(9-11(12)14(18-19)17(22)23)16(21)10-3-2-4-13-15(10)25-8-7-24-13/h2-4H,5-9H2,1H3,(H,22,23)
• InChIKey: AOGWVGWKZKLMHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-5-ylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1326237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6295561
• LogD (pH = 7.4): -2.7453294
• Log P: 0.71132535
• 摩尔折射率: 99.5849 cm^3
• 极化性: 32.892647 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.06
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 2