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

• ChemBase编号: 622502
• 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(CCc2c[nH]nc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C14H18N4O4S2/c1-18(5-3-9-6-16-17-7-9)24(21,22)14-12(13(19)20)10-2-4-15-8-11(10)23-14/h6-7,15H,2-5,8H2,1H3,(H,16,17)(H,19,20)
• InChIKey: RDCNTMDLBUHHNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8992703
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7924185
• LogD (pH = 7.4): -1.8807598
• Log P: -1.7935339
• 摩尔折射率: 90.9279 cm^3
• 极化性: 34.959976 Å^3
• 极化表面积: 115.39 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: 6
• 质子供体: 3
• Log P: 0.11
• LOG S: -2.0
• 极化表面积: 115.39 Å^2
• 可自由旋转的化学键: 5