methyl 6-{[3-(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: 368265
• 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(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O4S2/c1-3-9-25-33(29,30)22-19(21(28)31-2)17-8-10-27(13-18(17)32-22)12-15-11-24-26-20(15)14-4-6-16(23)7-5-14/h3-7,11,25H,1,8-10,12-13H2,2H3,(H,24,26)
• InChIKey: VXAMEVJQLQBXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[3-(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-{[3-(4-fluorophenyl)-1H-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-{[3-(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: 7.708287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2217655
• LogD (pH = 7.4): 3.63428
• Log P: 3.6955614
• 摩尔折射率: 125.4833 cm^3
• 极化性: 49.143486 Å^3
• 极化表面积: 104.39 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: 7
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.94
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7