5-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 850121
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c12c(nn(c1CCN(C2)C(=O)CSc1cc(OC)ccc1)C)C(=O)O
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C17H19N3O4S/c1-19-14-6-7-20(9-13(14)16(18-19)17(22)23)15(21)10-25-12-5-3-4-11(8-12)24-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,22,23)
• InChIKey: UKYBKPMJNZQMBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{2-[(3-methoxyphenyl)sulfanyl]acetyl}-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-{[(3-methoxyphenyl)thio]acetyl}-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: 3.1326253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1630678
• LogD (pH = 7.4): -2.2788482
• Log P: 1.1778052
• 摩尔折射率: 106.8256 cm^3
• 极化性: 36.139244 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.9
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5