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

• ChemBase编号: 821315
• 分子式: C22H32N4O4S2
• 平均质量: 480.64388
• 单一同位素质量: 480.18649752
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(Cc1c(n(nc1)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C22H32N4O4S2/c1-16-17(13-23-24(16)2)14-25-12-9-18-19(15-25)31-22(20(18)21(27)30-3)32(28,29)26-10-7-5-4-6-8-11-26/h13H,4-12,14-15H2,1-3H3
• InChIKey: MDFYKRVGTNZAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-1-sulfonyl)-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-(azocane-1-sulfonyl)-6-[(1,5-dimethylpyrazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-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

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 0
• Log P: 3.42
• LOG S: -3.09
• 极化表面积: 84.74 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.83059
• LogD (pH = 7.4): 3.1749144
• Log P: 3.1816664
• 摩尔折射率: 137.9464 cm^3
• 极化性: 48.958702 Å^3
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 5