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

• ChemBase编号: 833969
• 分子式: C18H14F3N5O
• 平均质量: 373.3318696
• 单一同位素质量: 373.11504475
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nccnc2)C1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1cnccn1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H14F3N5O/c19-18(20,21)12-3-1-11(2-4-12)16-13-10-26(8-5-14(13)24-25-16)17(27)15-9-22-6-7-23-15/h1-4,6-7,9H,5,8,10H2,(H,24,25)
• InChIKey: YONYLNAZEDCDNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8924209
• LogD (pH = 7.4): 1.8925118
• Log P: 1.8925132
• 摩尔折射率: 92.5794 cm^3
• 极化性: 34.57163 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -5.05
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2