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

• ChemBase编号: 647913
• 分子式: C18H17F3N6O
• 平均质量: 390.3623896
• 单一同位素质量: 390.14159385
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1ncnc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CCn1cncn1
• InChI: InChI=1S/C18H17F3N6O/c19-18(20,21)13-3-1-12(2-4-13)17-14-9-26(7-5-15(14)24-25-17)16(28)6-8-27-11-22-10-23-27/h1-4,10-11H,5-9H2,(H,24,25)
• InChIKey: NASJZPLWMIAFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,4-triazol-1-yl)-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-(1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(1H-1,2,4-triazol-1-yl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7404263
• LogD (pH = 7.4): 1.7407569
• Log P: 1.7407613
• 摩尔折射率: 108.8705 cm^3
• 极化性: 36.204117 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.95
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4