methyl 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 317454
• 分子式: C22H23FN4O4S2
• 平均质量: 490.5708232
• 单一同位素质量: 490.11447546
• SMILES: c1(c(c2c(s1)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O4S2/c1-3-9-25-33(29,30)22-20(21(28)31-2)18-8-10-26(14-19(18)32-22)12-15-11-24-27(13-15)17-6-4-16(23)5-7-17/h3-7,11,13,25H,1,8-10,12,14H2,2H3
• InChIKey: GZXOTUMMDHBFBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2-[(prop-2-en-1-yl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-[(allylamino)sulfonyl]-6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.7019677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2881186
• LogD (pH = 7.4): 3.393719
• Log P: 3.5508356
• 摩尔折射率: 125.3934 cm^3
• 极化性: 48.493004 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.85
• LOG S: -4.71
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7