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

• ChemBase编号: 687682
• 分子式: C14H18N4O4S2
• 平均质量: 370.44712
• 单一同位素质量: 370.07694708
• SMILES: c1(S(=O)(=O)N(Cc2cn(nc2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: Cn1ncc(c1)CN(S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H18N4O4S2/c1-17-7-9(5-16-17)8-18(2)24(21,22)14-12(13(19)20)10-3-4-15-6-11(10)23-14/h5,7,15H,3-4,6,8H2,1-2H3,(H,19,20)
• InChIKey: BVCXJQBUWZUQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8738325
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9573413
• LogD (pH = 7.4): -2.0458806
• Log P: -1.9583218
• 摩尔折射率: 101.3889 cm^3
• 极化性: 34.88272 Å^3
• 极化表面积: 104.53 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: 2
• Log P: -0.43
• LOG S: -1.53
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4