1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 418697
• 分子式: C16H19F3N6O
• 平均质量: 368.3568696
• 单一同位素质量: 368.15724392
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CCn2nccc2)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CCn1cccn1
• InChI: InChI=1S/C16H19F3N6O/c1-12-11-13(16(17,18)19)22-15(21-12)24-9-7-23(8-10-24)14(26)3-6-25-5-2-4-20-25/h2,4-5,11H,3,6-10H2,1H3
• InChIKey: QMNAKPHYBDMYBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-3-(pyrazol-1-yl)propan-1-one
• 别名: 4-methyl-2-{4-[3-(1H-pyrazol-1-yl)propanoyl]-1-piperazinyl}-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6425179
• LogD (pH = 7.4): 1.6450633
• Log P: 1.6450958
• 摩尔折射率: 100.7131 cm^3
• 极化性: 32.462543 Å^3
• 极化表面积: 67.15 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: 2.06
• LOG S: -3.65
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5