2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 558326
• 分子式: C16H21F3N6
• 平均质量: 354.3733496
• 单一同位素质量: 354.17797936
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCN(CC1)c1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N6/c1-3-25-11-13(9-20-25)10-23-4-6-24(7-5-23)15-21-12(2)8-14(22-15)16(17,18)19/h8-9,11H,3-7,10H2,1-2H3
• InChIKey: BKCGXIPUQJURSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-{4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl}-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-piperazinyl}-4-methyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3953762
• LogD (pH = 7.4): 2.514439
• Log P: 2.587895
• 摩尔折射率: 101.6048 cm^3
• 极化性: 32.576935 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.83
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5