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

• ChemBase编号: 591240
• 分子式: C22H28N4O5S2
• 平均质量: 492.61152
• 单一同位素质量: 492.15011202
• SMILES: c1(c(c2c(s1)CN(C(=O)c1nn(cc1)C)CC2)C(=O)OC)S(=O)(=O)NCCC1=CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC1=CCCCC1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C22H28N4O5S2/c1-25-12-10-17(24-25)20(27)26-13-9-16-18(14-26)32-22(19(16)21(28)31-2)33(29,30)23-11-8-15-6-4-3-5-7-15/h6,10,12,23H,3-5,7-9,11,13-14H2,1-2H3
• InChIKey: XMJQVASNLSCJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(1-methyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{[2-(cyclohex-1-en-1-yl)ethyl]sulfamoyl}-6-(1-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-({[2-(1-cyclohexen-1-yl)ethyl]amino}sulfonyl)-6-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.6660485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8340735
• LogD (pH = 7.4): 2.6746664
• Log P: 2.8366902
• 摩尔折射率: 137.7861 cm^3
• 极化性: 48.418777 Å^3
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.91
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 6