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

• ChemBase编号: 726210
• 分子式: C19H26N4O5S2
• 平均质量: 454.56354
• 单一同位素质量: 454.13446195
• SMILES: c1(c(c2c(s1)CN(C(=O)c1n(nc(c1)C)C)CC2)C(=O)OC)S(=O)(=O)NCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC(C)C)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C19H26N4O5S2/c1-11(2)9-20-30(26,27)19-16(18(25)28-5)13-6-7-23(10-15(13)29-19)17(24)14-8-12(3)21-22(14)4/h8,11,20H,6-7,9-10H2,1-5H3
• InChIKey: IANQQVWJFVSXAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.6662426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6684622
• LogD (pH = 7.4): 1.509227
• Log P: 1.6711955
• 摩尔折射率: 125.0983 cm^3
• 极化性: 43.82141 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: 2.65
• LOG S: -4.94
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 4