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

• ChemBase编号: 704675
• 分子式: C17H18F3N3OS
• 平均质量: 369.4045296
• 单一同位素质量: 369.11226787
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCSC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CSCCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3OS/c1-25-9-7-15(24)23-8-6-14-13(10-23)16(22-21-14)11-2-4-12(5-3-11)17(18,19)20/h2-5H,6-10H2,1H3,(H,21,22)
• InChIKey: MTWUDNVAKMXNAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.06266
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1458845
• LogD (pH = 7.4): 3.1459754
• Log P: 3.1459765
• 摩尔折射率: 93.6759 cm^3
• 极化性: 35.504265 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -5.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3