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

• ChemBase编号: 611832
• 分子式: C23H34N4O4S2
• 平均质量: 494.67046
• 单一同位素质量: 494.20214759
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(Cc1c(n(nc1C)CC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H34N4O4S2/c1-5-27-17(3)19(16(2)24-27)14-25-13-10-18-20(15-25)32-23(21(18)22(28)31-4)33(29,30)26-11-8-6-7-9-12-26/h5-15H2,1-4H3
• InChIKey: JQPAVJIGMJFDSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.731486
• LogD (pH = 7.4): 3.213856
• Log P: 3.2252758
• 摩尔折射率: 142.6855 cm^3
• 极化性: 50.713673 Å^3
• 极化表面积: 84.74 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: 0
• Log P: 3.84
• LOG S: -3.64
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4