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

• ChemBase编号: 647169
• 分子式: C14H20N4O5S
• 平均质量: 356.3974
• 单一同位素质量: 356.11544076
• SMILES: c12c(nn(c1CCN(C(=O)C1N(S(=O)(=O)C)CCC1)C2)C)C(=O)O
• Canonical SMILES: O=C(C1CCCN1S(=O)(=O)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C14H20N4O5S/c1-16-10-5-7-17(8-9(10)12(15-16)14(20)21)13(19)11-4-3-6-18(11)24(2,22)23/h11H,3-8H2,1-2H3,(H,20,21)
• InChIKey: XPXRMVWBGWNBLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methanesulfonylpyrrolidine-2-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(1-methanesulfonylpyrrolidine-2-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-{[1-(methylsulfonyl)pyrrolidin-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: 3.1326249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.7656696
• LogD (pH = 7.4): -4.8814497
• Log P: -1.4247962
• 摩尔折射率: 96.5445 cm^3
• 极化性: 33.093822 Å^3
• 极化表面积: 112.81 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: -1.29
• LOG S: -2.01
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 2