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

• ChemBase编号: 710903
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c1(S(=O)(=O)N(CCCn2nccc2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: OC(=O)c1c2CCNCc2sc1S(=O)(=O)N(CCCn1cccn1)C
• InChI: InChI=1S/C15H20N4O4S2/c1-18(7-3-9-19-8-2-5-17-19)25(22,23)15-13(14(20)21)11-4-6-16-10-12(11)24-15/h2,5,8,16H,3-4,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: XVNSSEPMNMYRSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8973188
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8201925
• LogD (pH = 7.4): -1.908531
• Log P: -1.8212979
• 摩尔折射率: 105.7307 cm^3
• 极化性: 36.784267 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.31
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6