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

• ChemBase编号: 636557
• 分子式: C20H26N4O5S2
• 平均质量: 466.57424
• 单一同位素质量: 466.13446195
• SMILES: c1(S(=O)(=O)N2CCCCCC2)c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H26N4O5S2/c1-22-15(7-9-21-22)18(25)23-12-8-14-16(13-23)30-20(17(14)19(26)29-2)31(27,28)24-10-5-3-4-6-11-24/h7,9H,3-6,8,10-13H2,1-2H3
• InChIKey: LFTSVNDUZLXJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azepane-1-sulfonyl)-6-(1-methyl-1H-pyrazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(azepane-1-sulfonyl)-6-(2-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azepanylsulfonyl)-6-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.8141183
• LogD (pH = 7.4): 1.8141328
• Log P: 1.814133
• 摩尔折射率: 128.4023 cm^3
• 极化性: 45.013103 Å^3
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.09
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 3