1-(3-propyl-1H-pyrazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 712691
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-2-4-14-12-16(23-22-14)17(26)25-9-7-24(8-10-25)15-6-3-5-13(11-15)18(19,20)21/h3,5-6,11-12H,2,4,7-10H2,1H3,(H,22,23)
• InChIKey: PECKTBXIOLITLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-propyl-1H-pyrazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(5-propyl-2H-pyrazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• Acid pKa: 9.766747
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.387353
• LogD (pH = 7.4): 3.3861618
• Log P: 3.3879864
• 摩尔折射率: 94.8364 cm^3
• 极化性: 33.900608 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.38
• LOG S: -3.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5