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

• ChemBase编号: 516139
• 分子式: C21H30N4O6S2
• 平均质量: 498.6161
• 单一同位素质量: 498.1606767
• SMILES: c1(S(=O)(=O)NC(COC)C)c(c2c(s1)CN(C(=O)c1[nH]nc(c1)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COCC(NS(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1[nH]nc(c1)CC(C)C)C
• InChI: InChI=1S/C21H30N4O6S2/c1-12(2)8-14-9-16(23-22-14)19(26)25-7-6-15-17(10-25)32-21(18(15)20(27)31-5)33(28,29)24-13(3)11-30-4/h9,12-13,24H,6-8,10-11H2,1-5H3,(H,22,23)
• InChIKey: CEYSILNGBUFKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(1-methoxypropan-2-yl)sulfamoyl]-6-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-{[(2-methoxy-1-methylethyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.647139
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1020913
• LogD (pH = 7.4): 1.9364358
• Log P: 2.1049395
• 摩尔折射率: 125.3769 cm^3
• 极化性: 48.289993 Å^3
• 极化表面积: 130.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.17
• LOG S: -4.88
• 极化表面积: 130.69 Å^2
• 可自由旋转的化学键: 6