5-(oxolane-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 557324
• 分子式: C18H18F3N3O2
• 平均质量: 365.3496296
• 单一同位素质量: 365.13511149
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1OCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C18H18F3N3O2/c19-18(20,21)12-5-3-11(4-6-12)16-13-10-24(8-7-14(13)22-23-16)17(25)15-2-1-9-26-15/h3-6,15H,1-2,7-10H2,(H,22,23)
• InChIKey: PMBMJAWPTPQLTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolane-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(oxolane-2-carbonyl)-3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(tetrahydro-2-furanylcarbonyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.062644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5313735
• LogD (pH = 7.4): 2.531464
• Log P: 2.5314655
• 摩尔折射率: 90.3344 cm^3
• 极化性: 34.300762 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.35
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2