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

• ChemBase编号: 669181
• 分子式: C21H28N4O5S2
• 平均质量: 480.60082
• 单一同位素质量: 480.15011202
• SMILES: c1(S(=O)(=O)N2CCCCCCC2)c(c2c(s1)CN(C(=O)c1n(ncc1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCCCC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H28N4O5S2/c1-23-16(8-10-22-23)19(26)24-13-9-15-17(14-24)31-21(18(15)20(27)30-2)32(28,29)25-11-6-4-3-5-7-12-25/h8,10H,3-7,9,11-14H2,1-2H3
• InChIKey: HYPNYIJPPDJWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(azocane-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-(azocane-1-sulfonyl)-6-(2-methylpyrazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-azocanylsulfonyl)-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): 2.258687
• LogD (pH = 7.4): 2.2587016
• Log P: 2.2587018
• 摩尔折射率: 133.0033 cm^3
• 极化性: 46.838596 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: 2.92
• LOG S: -3.46
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 3