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

• ChemBase编号: 322192
• 分子式: C21H21FN4O5S2
• 平均质量: 492.5436432
• 单一同位素质量: 492.09374001
• SMILES: c1(c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC)S(=O)(=O)NCc1ccc(F)cc1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCc1ccc(cc1)F)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H21FN4O5S2/c1-25-16(7-9-23-25)19(27)26-10-8-15-17(12-26)32-21(18(15)20(28)31-2)33(29,30)24-11-13-3-5-14(22)6-4-13/h3-7,9,24H,8,10-12H2,1-2H3
• InChIKey: RVZDTKKSKHMKHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[(4-fluorophenyl)methyl]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-{[(4-fluorophenyl)methyl]sulfamoyl}-6-(2-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(4-fluorobenzyl)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: 7.652758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1599863
• LogD (pH = 7.4): 1.9967403
• Log P: 2.1626973
• 摩尔折射率: 131.5916 cm^3
• 极化性: 45.84998 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: 2.66
• LOG S: -5.38
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 5