5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 657158
• 分子式: C17H18F3N3
• 平均质量: 321.3401296
• 单一同位素质量: 321.14528225
• SMILES: c12c(n[nH]c1CCN(C2)C1CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]c2c1CN(CC2)C1CCC1)(F)F
• InChI: InChI=1S/C17H18F3N3/c18-17(19,20)12-6-4-11(5-7-12)16-14-10-23(13-2-1-3-13)9-8-15(14)21-22-16/h4-7,13H,1-3,8-10H2,(H,21,22)
• InChIKey: MELHWELILVLLTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.388819
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0811893
• LogD (pH = 7.4): 2.8544993
• Log P: 3.7710721
• 摩尔折射率: 84.1357 cm^3
• 极化性: 31.898336 Å^3
• 极化表面积: 31.92 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: 4.01
• LOG S: -4.85
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 2