2-(methylsulfanyl)-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 377279
• 分子式: C15H17N3OS
• 平均质量: 287.37998
• 单一同位素质量: 287.10923318
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSC)c1ccccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C15H17N3OS/c1-20-10-14(19)18-8-7-13-12(9-18)15(17-16-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,16,17)
• InChIKey: PBGXZASGGDOSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-[(methylthio)acetyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.06681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8234664
• LogD (pH = 7.4): 1.8235581
• Log P: 1.8235594
• 摩尔折射率: 83.1012 cm^3
• 极化性: 32.679913 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.69
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3