methyl 2-[(butan-2-yl)sulfamoyl]-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 325479
• 分子式: C19H26N4O5S2
• 平均质量: 454.56354
• 单一同位素质量: 454.13446195
• SMILES: c1(S(=O)(=O)NC(CC)C)c(c2c(s1)CN(C(=O)c1n(nc(c1)C)C)CC2)C(=O)OC
• Canonical SMILES: CCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cc(nn1C)C)C
• InChI: InChI=1S/C19H26N4O5S2/c1-6-11(2)21-30(26,27)19-16(18(25)28-5)13-7-8-23(10-15(13)29-19)17(24)14-9-12(3)20-22(14)4/h9,11,21H,6-8,10H2,1-5H3
• InChIKey: DZPTVPPKYJSFNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(butan-2-yl)sulfamoyl]-6-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2,5-dimethylpyrazole-3-carbonyl)-2-[(sec-butyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(sec-butylamino)sulfonyl]-6-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.657814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7200134
• LogD (pH = 7.4): 1.5583438
• Log P: 1.7227978
• 摩尔折射率: 125.0455 cm^3
• 极化性: 43.821407 Å^3
• 极化表面积: 110.6 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: 8
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.75
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 4