5-[(4,5-dimethylfuran-2-yl)methyl]-3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 829933
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(c(c1)C)C)CSc1ccccc1
• Canonical SMILES: Cc1oc(cc1C)CN1CCc2c(C1)c(CSc1ccccc1)n[nH]2
• InChI: InChI=1S/C20H23N3OS/c1-14-10-16(24-15(14)2)11-23-9-8-19-18(12-23)20(22-21-19)13-25-17-6-4-3-5-7-17/h3-7,10H,8-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: LTNUCOWGZNZDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4,5-dimethylfuran-2-yl)methyl]-3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(4,5-dimethylfuran-2-yl)methyl]-3-[(phenylsulfanyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(4,5-dimethyl-2-furyl)methyl]-3-[(phenylthio)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.545287
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9323989
• LogD (pH = 7.4): 3.38253
• Log P: 3.5705454
• 摩尔折射率: 105.7769 cm^3
• 极化性: 39.682552 Å^3
• 极化表面积: 45.06 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: 3
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.31
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 5