methyl 6-[(3-phenyl-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: 612967
• 分子式: C22H24N4O4S2
• 平均质量: 472.58036
• 单一同位素质量: 472.12389727
• SMILES: c1(c(c2c(s1)CN(Cc1c(n[nH]c1)c1ccccc1)CC2)C(=O)OC)S(=O)(=O)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C22H24N4O4S2/c1-3-10-24-32(28,29)22-19(21(27)30-2)17-9-11-26(14-18(17)31-22)13-16-12-23-25-20(16)15-7-5-4-6-8-15/h3-8,12,24H,1,9-11,13-14H2,2H3,(H,23,25)
• InChIKey: WDXUXDCCXSIQJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(3-phenyl-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-phenyl-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-phenyl-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: 7.710765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9980004
• LogD (pH = 7.4): 3.4873455
• Log P: 3.5429735
• 摩尔折射率: 125.2669 cm^3
• 极化性: 49.442 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: 3.35
• LOG S: -3.59
• 极化表面积: 104.39 Å^2
• 可自由旋转的化学键: 7