1-(cyclopropylmethyl)-5-(1,1-dioxo-1λ6-thiane-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 641992
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCS(=O)(=O)CC1)CC1CC1)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H23N3O5S/c21-16(12-4-7-26(24,25)8-5-12)19-6-3-14-13(10-19)15(17(22)23)18-20(14)9-11-1-2-11/h11-12H,1-10H2,(H,22,23)
• InChIKey: DUGMPRNAKLEQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(1,1-dioxidotetrahydro-2H-thiopyran-4-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: 3.1322575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9167805
• LogD (pH = 7.4): -4.032255
• Log P: -0.5755413
• 摩尔折射率: 106.0042 cm^3
• 极化性: 36.68641 Å^3
• 极化表面积: 109.57 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: 1
• Log P: -0.83
• LOG S: -2.58
• 极化表面积: 109.57 Å^2
• 可自由旋转的化学键: 4