1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 396365
• 分子式: C19H23F3N4O
• 平均质量: 380.4073296
• 单一同位素质量: 380.18239604
• SMILES: c1(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H23F3N4O/c1-3-7-26-13-17(14(2)23-26)18(27)25-10-8-24(9-11-25)16-6-4-5-15(12-16)19(20,21)22/h4-6,12-13H,3,7-11H2,1-2H3
• InChIKey: VYYZEWYKRBCSIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(3-methyl-1-propylpyrazole-4-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3252645
• LogD (pH = 7.4): 3.3258793
• Log P: 3.3258872
• 摩尔折射率: 110.2196 cm^3
• 极化性: 35.64346 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.41
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5