2-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 365814
• 分子式: C13H16N4O4S2
• 平均质量: 356.42054
• 单一同位素质量: 356.06129701
• SMILES: c1(S(=O)(=O)N(Cc2n[nH]cc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1n[nH]cc1)C
• InChI: InChI=1S/C13H16N4O4S2/c1-17(7-8-2-5-15-16-8)23(20,21)13-11(12(18)19)9-3-4-14-6-10(9)22-13/h2,5,14H,3-4,6-7H2,1H3,(H,15,16)(H,18,19)
• InChIKey: INUKRCSBILNFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[methyl(1H-pyrazol-3-ylmethyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-{[methyl(1H-pyrazol-3-ylmethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.864031
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.999522
• LogD (pH = 7.4): -2.0881257
• Log P: -2.0004525
• 摩尔折射率: 85.6507 cm^3
• 极化性: 33.138187 Å^3
• 极化表面积: 115.39 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: 3
• Log P: -0.28
• LOG S: -1.56
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4