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

• ChemBase编号: 746722
• 分子式: C21H21FN4O5S2
• 平均质量: 492.5436432
• 单一同位素质量: 492.09374001
• SMILES: c1(S(=O)(=O)Nc2cc(c(cc2)C)F)c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)Nc1ccc(c(c1)F)C)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H21FN4O5S2/c1-12-4-5-13(10-15(12)22)24-33(29,30)21-18(20(28)31-3)14-7-9-26(11-17(14)32-21)19(27)16-6-8-23-25(16)2/h4-6,8,10,24H,7,9,11H2,1-3H3
• InChIKey: NTZBMBPDVPKUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(1-methyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3-fluoro-4-methylphenyl)sulfamoyl]-6-(2-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3-fluoro-4-methylphenyl)amino]sulfonyl}-6-[(1-methyl-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: 5.6649075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4158516
• LogD (pH = 7.4): 1.7237127
• Log P: 2.609604
• 摩尔折射率: 131.7978 cm^3
• 极化性: 45.77625 Å^3
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.15
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 4