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

• ChemBase编号: 443752
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)Cn1nccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)Cn1cccn1
• InChI: InChI=1S/C18H16F3N5O/c19-18(20,21)13-4-2-12(3-5-13)17-14-10-25(9-6-15(14)23-24-17)16(27)11-26-8-1-7-22-26/h1-5,7-8H,6,9-11H2,(H,23,24)
• InChIKey: VOIFULMBADASGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-{3-[4-(trifluoromethyl)phenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethanone
• 别名: 5-(1H-pyrazol-1-ylacetyl)-3-[4-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.062651
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1900637
• LogD (pH = 7.4): 2.1902654
• Log P: 2.190268
• 摩尔折射率: 104.997 cm^3
• 极化性: 35.20575 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3