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

• ChemBase编号: 366753
• 分子式: C22H32N4O4S2
• 平均质量: 480.64388
• 单一同位素质量: 480.18649752
• SMILES: c1(c(c2c(s1)CN(Cc1c(n(nc1)C)C)CC2)C(=O)OC)S(=O)(=O)NCC1CCCCC1
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCC1CCCCC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H32N4O4S2/c1-15-17(12-23-25(15)2)13-26-10-9-18-19(14-26)31-22(20(18)21(27)30-3)32(28,29)24-11-16-7-5-4-6-8-16/h12,16,24H,4-11,13-14H2,1-3H3
• InChIKey: SLTBCIRVBLMDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclohexylmethyl)sulfamoyl]-6-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(cyclohexylmethylsulfamoyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclohexylmethyl)amino]sulfonyl}-6-[(1,5-dimethyl-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: 7.7147818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9770105
• LogD (pH = 7.4): 3.1764214
• Log P: 3.33277
• 摩尔折射率: 137.4507 cm^3
• 极化性: 48.95873 Å^3
• 极化表面积: 93.53 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: 3.9
• LOG S: -4.88
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6