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

• ChemBase编号: 535321
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c12c(nn(c1CCN(S(=O)(=O)c1c3c(ccc1)cccc3)C2)C)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)c1cccc2c1cccc2)C
• InChI: InChI=1S/C18H17N3O4S/c1-20-15-9-10-21(11-14(15)17(19-20)18(22)23)26(24,25)16-8-4-6-12-5-2-3-7-13(12)16/h2-8H,9-11H2,1H3,(H,22,23)
• InChIKey: VZNTXMPXMPPNOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1318488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.39853024
• LogD (pH = 7.4): -1.5137122
• Log P: 1.94306
• 摩尔折射率: 108.1572 cm^3
• 极化性: 38.415737 Å^3
• 极化表面积: 92.5 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: 1.99
• LOG S: -3.61
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 2