4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 628528
• 分子式: C14H16F3N5
• 平均质量: 311.3055496
• 单一同位素质量: 311.1357802
• SMILES: c1(cn(nc1)C)c1nc(N2CC(C(F)(F)F)CCC2)ncc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)N1CCCC(C1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N5/c1-21-8-10(7-19-21)12-4-5-18-13(20-12)22-6-2-3-11(9-22)14(15,16)17/h4-5,7-8,11H,2-3,6,9H2,1H3
• InChIKey: CDHQLMCNIZSMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.659511
• LogD (pH = 7.4): 2.6610675
• Log P: 2.6610875
• 摩尔折射率: 88.159 cm^3
• 极化性: 28.758442 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.29
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2