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

• ChemBase编号: 657580
• 分子式: C21H28N4O5S2
• 平均质量: 480.60082
• 单一同位素质量: 480.15011202
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)c1n(nc(c1)C)CC)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C21H28N4O5S2/c1-4-25-16(12-14(2)22-25)19(26)23-11-8-15-17(13-23)31-21(18(15)20(27)30-3)32(28,29)24-9-6-5-7-10-24/h12H,4-11,13H2,1-3H3
• InChIKey: HYIXECWNYSWIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(2-ethyl-5-methylpyrazole-3-carbonyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-2-(1-piperidinylsulfonyl)-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): 1.857631
• LogD (pH = 7.4): 1.8577411
• Log P: 1.8577425
• 摩尔折射率: 133.1414 cm^3
• 极化性: 46.762634 Å^3
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.47
• 极化表面积: 101.81 Å^2
• 可自由旋转的化学键: 3