2-({3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline

• ChemBase编号: 829588
• 分子式: C23H22N4S
• 平均质量: 386.51258
• 单一同位素质量: 386.15651772
• SMILES: c12c(n[nH]c1CCN(C2)Cc1nc2c(cc1)cccc2)CSc1ccccc1
• Canonical SMILES: c1ccc(cc1)SCc1n[nH]c2c1CN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H22N4S/c1-2-7-19(8-3-1)28-16-23-20-15-27(13-12-22(20)25-26-23)14-18-11-10-17-6-4-5-9-21(17)24-18/h1-11H,12-16H2,(H,25,26)
• InChIKey: YEVSFDLXOUSPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(phenylsulfanyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline
• IUPAC传统名: 2-({3-[(phenylsulfanyl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline
• 别名: 2-({3-[(phenylthio)methyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)quinoline

理论计算性质

JChem

• Acid pKa: 13.545298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.42128
• LogD (pH = 7.4): 3.856846
• Log P: 4.0364428
• 摩尔折射率: 116.5942 cm^3
• 极化性: 45.980953 Å^3
• 极化表面积: 44.81 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: 3.91
• LOG S: -4.35
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5