methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 349963
• 分子式: C23H34N4O4S2
• 平均质量: 494.67046
• 单一同位素质量: 494.20214759
• SMILES: c1(c(c2c(s1)CN(Cc1c(nn(c1)CC)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C23H34N4O4S2/c1-4-27-14-18(16(2)25-27)13-26-11-10-19-20(15-26)32-23(21(19)22(28)31-3)33(29,30)24-12-17-8-6-5-7-9-17/h14,17,24H,4-13,15H2,1-3H3
• InChIKey: HEJOKOYQLBNWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(1-ethyl-3-methyl-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: 7.7146015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2767105
• LogD (pH = 7.4): 3.465357
• Log P: 3.6213868
• 摩尔折射率: 141.6411 cm^3
• 极化性: 50.789745 Å^3
• 极化表面积: 93.53 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: 8
• 质子供体: 1
• Log P: 4.38
• LOG S: -5.28
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6