4-[3-(1H-pyrazol-3-yl)phenyl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 529130
• 分子式: C18H16F3N5
• 平均质量: 359.3483496
• 单一同位素质量: 359.1357802
• SMILES: c1(nc(C(F)(F)F)cc(n1)c1cc(c2n[nH]cc2)ccc1)N1CCCC1
• Canonical SMILES: FC(c1cc(nc(n1)N1CCCC1)c1cccc(c1)c1cc[nH]n1)(F)F
• InChI: InChI=1S/C18H16F3N5/c19-18(20,21)16-11-15(23-17(24-16)26-8-1-2-9-26)13-5-3-4-12(10-13)14-6-7-22-25-14/h3-7,10-11H,1-2,8-9H2,(H,22,25)
• InChIKey: LSQQZSIHVRXTTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-pyrazol-3-yl)phenyl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[3-(1H-pyrazol-3-yl)phenyl]-2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidine
• 别名: 4-[3-(1H-pyrazol-3-yl)phenyl]-2-(1-pyrrolidinyl)-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.804227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.876086
• LogD (pH = 7.4): 4.876393
• Log P: 4.876397
• 摩尔折射率: 93.4554 cm^3
• 极化性: 35.945255 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.63
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4