2-[4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 455484
• 分子式: C18H23F3N6O
• 平均质量: 396.4100296
• 单一同位素质量: 396.18854405
• SMILES: c1(C(=O)N2CCN(c3nc(C(F)(F)F)cc(n3)C(C)C)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1cc(c(n1)C)C(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H23F3N6O/c1-11(2)14-9-15(18(19,20)21)23-17(22-14)27-7-5-26(6-8-27)16(28)13-10-25(4)24-12(13)3/h9-11H,5-8H2,1-4H3
• InChIKey: AWLHGJJXECHHQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-4-(propan-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-[4-(1,3-dimethylpyrazole-4-carbonyl)piperazin-1-yl]-4-isopropyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}-4-isopropyl-6-(trifluoromethyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.96132
• LogD (pH = 7.4): 2.9625592
• Log P: 2.962575
• 摩尔折射率: 110.9782 cm^3
• 极化性: 35.74455 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.98
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4