methyl 6-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(3-methylbutyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 701336
• 分子式: C20H29ClN4O4S2
• 平均质量: 489.05166
• 单一同位素质量: 488.13187511
• SMILES: c1(c(c2c(s1)CN(Cc1c(n(nc1C)C)Cl)CC2)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC(C)C)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H29ClN4O4S2/c1-12(2)6-8-22-31(27,28)20-17(19(26)29-5)14-7-9-25(11-16(14)30-20)10-15-13(3)23-24(4)18(15)21/h12,22H,6-11H2,1-5H3
• InChIKey: FACWZCQGRHPELB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.712916
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.931142
• LogD (pH = 7.4): 2.9289348
• Log P: 3.080269
• 摩尔折射率: 134.3756 cm^3
• 极化性: 47.970665 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.97
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6