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

• ChemBase编号: 629468
• 分子式: C21H26N4O5S2
• 平均质量: 478.58494
• 单一同位素质量: 478.13446195
• SMILES: c1(S(=O)(=O)N2CCCCC2)c(c2c(s1)CN(C(=O)c1cc(n[nH]1)C1CC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCCC1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H26N4O5S2/c1-30-20(27)18-14-7-10-24(19(26)16-11-15(22-23-16)13-5-6-13)12-17(14)31-21(18)32(28,29)25-8-3-2-4-9-25/h11,13H,2-10,12H2,1H3,(H,22,23)
• InChIKey: BRMOSANSUBKVAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(3-cyclopropyl-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-cyclopropyl-2H-pyrazole-3-carbonyl)-2-(piperidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-[(3-cyclopropyl-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: 9.681333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.156938
• LogD (pH = 7.4): 2.1548429
• Log P: 2.1570547
• 摩尔折射率: 120.576 cm^3
• 极化性: 46.129074 Å^3
• 极化表面积: 112.67 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: 7
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.55
• 极化表面积: 112.67 Å^2
• 可自由旋转的化学键: 4