4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-phenyl-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 408413
• 分子式: C21H20F3N5O
• 平均质量: 415.4116096
• 单一同位素质量: 415.16199495
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(c2nc(C(F)(F)F)ncc2c2ccccc2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCC(CC1)c1nc(ncc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N5O/c1-13-11-17(28-27-13)19(30)29-9-7-15(8-10-29)18-16(14-5-3-2-4-6-14)12-25-20(26-18)21(22,23)24/h2-6,11-12,15H,7-10H2,1H3,(H,27,28)
• InChIKey: WDQMJHITVCWVGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-phenyl-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-[1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]-5-phenyl-2-(trifluoromethyl)pyrimidine
• 别名: 4-{1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}-5-phenyl-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 10.905285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.794777
• LogD (pH = 7.4): 3.794652
• Log P: 3.7947838
• 摩尔折射率: 107.2177 cm^3
• 极化性: 39.99232 Å^3
• 极化表面积: 74.77 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: 2.29
• LOG S: -6.73
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3