4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(propan-2-yl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 425540
• 分子式: C18H24F3N5
• 平均质量: 367.4118696
• 单一同位素质量: 367.19838045
• SMILES: n1c(nc(cc1N1CCC(c2c(cn[nH]2)CC)CC1)C(C)C)C(F)(F)F
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H24F3N5/c1-4-12-10-22-25-16(12)13-5-7-26(8-6-13)15-9-14(11(2)3)23-17(24-15)18(19,20)21/h9-11,13H,4-8H2,1-3H3,(H,22,25)
• InChIKey: RFJLSYLBNLKYDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-(propan-2-yl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-6-isopropyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-isopropyl-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 15.499607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.1243834
• LogD (pH = 7.4): 5.1247997
• Log P: 5.124805
• 摩尔折射率: 96.9616 cm^3
• 极化性: 34.61741 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.76
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4