5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2-(trifluoromethyl)pyridine

• ChemBase编号: 564978
• 分子式: C15H13F3N6
• 平均质量: 334.2991296
• 单一同位素质量: 334.11537911
• SMILES: c1(c2n(c3cnc(C(F)(F)F)cc3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: FC(c1ccc(cn1)n1ccnc1c1nn2c(c1)CNCC2)(F)F
• InChI: InChI=1S/C15H13F3N6/c16-15(17,18)13-2-1-10(9-21-13)23-5-4-20-14(23)12-7-11-8-19-3-6-24(11)22-12/h1-2,4-5,7,9,19H,3,6,8H2
• InChIKey: JKDNFCXDLJDXHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2-(trifluoromethyl)pyridine
• IUPAC传统名: 5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-2-(trifluoromethyl)pyridine
• 别名: 2-{1-[6-(trifluoromethyl)-3-pyridinyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40353695
• LogD (pH = 7.4): 1.3608458
• Log P: 1.9277424
• 摩尔折射率: 112.2407 cm^3
• 极化性: 30.89201 Å^3
• 极化表面积: 60.56 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: 0.79
• LOG S: -1.3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 3