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

• ChemBase编号: 406279
• 分子式: C22H30N4O5S2
• 平均质量: 494.6274
• 单一同位素质量: 494.16576208
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)c1[nH]nc(c1)CC(C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)c1[nH]nc(c1)CC(C)C
• InChI: InChI=1S/C22H30N4O5S2/c1-14(2)11-15-12-17(24-23-15)20(27)25-10-7-16-18(13-25)32-22(19(16)21(28)31-3)33(29,30)26-8-5-4-6-9-26/h12,14H,4-11,13H2,1-3H3,(H,23,24)
• InChIKey: XBEOGVHQECTXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(2-methylpropyl)-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-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(3-isobutyl-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

• Acid pKa: 9.747018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8092434
• LogD (pH = 7.4): 2.8074794
• Log P: 2.8093822
• 摩尔折射率: 126.9533 cm^3
• 极化性: 48.665493 Å^3
• 极化表面积: 112.67 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: 7
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.58
• 极化表面积: 112.67 Å^2
• 可自由旋转的化学键: 4