1-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-3-phenylpiperazine

• ChemBase编号: 405088
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(cc(n(n1)C)C(F)(F)F)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: O=C(c1nn(c(c1)C(F)(F)F)C)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H17F3N4O/c1-22-14(16(17,18)19)9-12(21-22)15(24)23-8-7-20-13(10-23)11-5-3-2-4-6-11/h2-6,9,13,20H,7-8,10H2,1H3
• InChIKey: CUCWYJLDQFXQDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-3-phenylpiperazine
• IUPAC传统名: 1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-3-phenylpiperazine
• 别名: 1-{[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4249129
• LogD (pH = 7.4): 1.9147741
• Log P: 2.13111
• 摩尔折射率: 94.3506 cm^3
• 极化性: 30.627344 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.25
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3