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

• ChemBase编号: 649288
• 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(Cc2n[nH]c(c2)C)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H18N4O4S2/c1-8-5-9(17-16-8)7-18(2)24(21,22)14-12(13(19)20)10-3-4-15-6-11(10)23-14/h5,15H,3-4,6-7H2,1-2H3,(H,16,17)(H,19,20)
• InChIKey: DXIQVWQOERGRJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{methyl[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({methyl[(5-methyl-1H-pyrazol-3-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: 2.90592
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.800062
• LogD (pH = 7.4): -1.8885654
• Log P: -1.8012121
• 摩尔折射率: 90.8004 cm^3
• 极化性: 34.88528 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: 0.18
• LOG S: -2.06
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 4