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

• ChemBase编号: 493194
• 分子式: C22H28N4O5S2
• 平均质量: 492.61152
• 单一同位素质量: 492.15011202
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)c1[nH]nc3c1CCCC3)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H28N4O5S2/c1-31-21(28)18-15-9-12-25(20(27)19-14-7-3-4-8-16(14)23-24-19)13-17(15)32-22(18)33(29,30)26-10-5-2-6-11-26/h2-13H2,1H3,(H,23,24)
• InChIKey: UYNLEWNFSIPTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(piperidine-1-sulfonyl)-6-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-(piperidine-1-sulfonyl)-6-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-(1-piperidinylsulfonyl)-6-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 11.3106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5719569
• LogD (pH = 7.4): 2.5720053
• Log P: 2.5720584
• 摩尔折射率: 125.6437 cm^3
• 极化性: 47.881565 Å^3
• 极化表面积: 112.67 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: 7
• 质子供体: 1
• Log P: 3.49
• LOG S: -5.63
• 极化表面积: 112.67 Å^2
• 可自由旋转的化学键: 3