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

• ChemBase编号: 837316
• 分子式: C21H30N4O4S2
• 平均质量: 466.6173
• 单一同位素质量: 466.17084746
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(Cc1c(nn(c1)CC)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C21H30N4O4S2/c1-4-24-13-16(15(2)22-24)12-23-11-8-17-18(14-23)30-21(19(17)20(26)29-3)31(27,28)25-9-6-5-7-10-25/h13H,4-12,14H2,1-3H3
• InChIKey: OOWDFWULIMHTJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): 2.2410743
• LogD (pH = 7.4): 2.574698
• Log P: 2.5811458
• 摩尔折射率: 132.9348 cm^3
• 极化性: 47.12551 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: 2.78
• LOG S: -3.4
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4