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

• ChemBase编号: 406000
• 分子式: C16H19N3O4S
• 平均质量: 349.40476
• 单一同位素质量: 349.1096271
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(S(=O)(=O)C)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H19N3O4S/c1-18-14-7-8-19(10-13(14)15(17-18)16(20)21)9-11-3-5-12(6-4-11)24(2,22)23/h3-6H,7-10H2,1-2H3,(H,20,21)
• InChIKey: OBOWSWUHQKIRCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8161752
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7712914
• LogD (pH = 7.4): -2.7587082
• Log P: -1.4391286
• 摩尔折射率: 102.302 cm^3
• 极化性: 34.947014 Å^3
• 极化表面积: 92.5 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: -0.79
• LOG S: -1.07
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4