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

• ChemBase编号: 853964
• 分子式: C20H26N4O5S2
• 平均质量: 466.57424
• 单一同位素质量: 466.13446195
• SMILES: c1(S(=O)(=O)NC2CC2)c(c2c(s1)CN(C(=O)c1n(nc(c1)CCC)C)CC2)C(=O)OC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCc2c(C1)sc(c2C(=O)OC)S(=O)(=O)NC1CC1)C
• InChI: InChI=1S/C20H26N4O5S2/c1-4-5-13-10-15(23(2)21-13)18(25)24-9-8-14-16(11-24)30-20(17(14)19(26)29-3)31(27,28)22-12-6-7-12/h10,12,22H,4-9,11H2,1-3H3
• InChIKey: FEKFGVHEKWVWIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(cyclopropylsulfamoyl)-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclopropylsulfamoyl)-6-(2-methyl-5-propylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(cyclopropylamino)sulfonyl]-6-[(1-methyl-3-propyl-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: 7.6569157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0348022
• LogD (pH = 7.4): 1.8728414
• Log P: 2.0375614
• 摩尔折射率: 127.7932 cm^3
• 极化性: 44.937233 Å^3
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.61
• LOG S: -5.2
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 4