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

• ChemBase编号: 404810
• 分子式: C21H32N4O4S2
• 平均质量: 468.63318
• 单一同位素质量: 468.18649752
• SMILES: c1(S(=O)(=O)N(CC(C)C)C)c(c2c(s1)CN(Cc1c(nn(c1)CC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N(CC(C)C)C)Cc1cn(nc1C)CC
• InChI: InChI=1S/C21H32N4O4S2/c1-7-25-12-16(15(4)22-25)11-24-9-8-17-18(13-24)30-21(19(17)20(26)29-6)31(27,28)23(5)10-14(2)3/h12,14H,7-11,13H2,1-6H3
• InChIKey: PPAXGJANJNOFGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6347082
• LogD (pH = 7.4): 2.9686267
• Log P: 2.9750829
• 摩尔折射率: 134.537 cm^3
• 极化性: 47.84108 Å^3
• 极化表面积: 84.74 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: 0
• Log P: 3.04
• LOG S: -3.7
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5