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

• ChemBase编号: 389405
• 分子式: C15H16FN3OS
• 平均质量: 305.3704432
• 单一同位素质量: 305.09981137
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSC)c1cc(F)ccc1
• Canonical SMILES: CSCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C15H16FN3OS/c1-21-9-14(20)19-6-5-13-12(8-19)15(18-17-13)10-3-2-4-11(16)7-10/h2-4,7H,5-6,8-9H2,1H3,(H,17,18)
• InChIKey: NHDBZEJEJLQXOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9661825
• LogD (pH = 7.4): 1.9662602
• Log P: 1.9662614
• 摩尔折射率: 83.3176 cm^3
• 极化性: 32.323166 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
• Acid pKa: 14.008053

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.82
• LOG S: -4.07
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2