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

• ChemBase编号: 777506
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(C(F)(F)F)CCC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCCC(C1)C(F)(F)F)C
• InChI: InChI=1S/C15H18F3N5/c1-10-12(9-22(2)21-10)13-5-6-19-14(20-13)23-7-3-4-11(8-23)15(16,17)18/h5-6,9,11H,3-4,7-8H2,1-2H3
• InChIKey: OCMAIQUYHUUIDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.86011
• LogD (pH = 7.4): 2.8617938
• Log P: 2.8618152
• 摩尔折射率: 92.7505 cm^3
• 极化性: 30.504332 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: 2.1
• LOG S: -3.36
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2