N-methyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 646190
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c12c(sc(c1)C(=O)NC)CCN(C(=O)C(n1nccc1)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)cc(s2)C(=O)NC)n1cccn1
• InChI: InChI=1S/C16H20N4O2S/c1-3-12(20-7-4-6-18-20)16(22)19-8-5-13-11(10-19)9-14(23-13)15(21)17-2/h4,6-7,9,12H,3,5,8,10H2,1-2H3,(H,17,21)
• InChIKey: WFUQSCMIWMNIQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-[2-(pyrazol-1-yl)butanoyl]-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4946796
• LogD (pH = 7.4): 1.4947827
• Log P: 1.4947841
• 摩尔折射率: 100.3612 cm^3
• 极化性: 33.49525 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.58
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4