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

• ChemBase编号: 820053
• 分子式: C22H30N4O5S2
• 平均质量: 494.6274
• 单一同位素质量: 494.16576208
• SMILES: c1(c(c2c(s1)CN(C(=O)c1nn(c(c1)C)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C22H30N4O5S2/c1-14-11-17(24-25(14)2)20(27)26-10-9-16-18(13-26)32-22(19(16)21(28)31-3)33(29,30)23-12-15-7-5-4-6-8-15/h11,15,23H,4-10,12-13H2,1-3H3
• InChIKey: IPLBAPBUCKXOTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-(1,5-dimethylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(1,5-dimethyl-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: 7.6661787
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0725977
• LogD (pH = 7.4): 2.9132304
• Log P: 3.075216
• 摩尔折射率: 137.4078 cm^3
• 极化性: 48.593 Å^3
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.89
• LOG S: -6.27
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 5