4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidine

• ChemBase编号: 770967
• 分子式: C24H27F4N5
• 平均质量: 461.4982928
• 单一同位素质量: 461.22025877
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(c2nc(C(F)(F)F)ncc2c2cc(F)ccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)c1nc(ncc1c1cccc(c1)F)C(F)(F)F)C
• InChI: InChI=1S/C24H27F4N5/c1-4-33-16(3)21(15(2)31-33)14-32-10-8-17(9-11-32)22-20(18-6-5-7-19(25)12-18)13-29-23(30-22)24(26,27)28/h5-7,12-13,17H,4,8-11,14H2,1-3H3
• InChIKey: WUNUOQKKKXBQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidine
• 别名: 4-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-(3-fluorophenyl)-2-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8366617
• LogD (pH = 7.4): 3.603419
• Log P: 4.8238745
• 摩尔折射率: 132.0331 cm^3
• 极化性: 45.4333 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -6.8
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4