1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-[(3-methylphenyl)methyl]piperazine

• ChemBase编号: 582157
• 分子式: C18H21F3N4O
• 平均质量: 366.3807496
• 单一同位素质量: 366.16674597
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C18H21F3N4O/c1-13-4-3-5-14(10-13)12-24-6-8-25(9-7-24)17(26)15-11-16(18(19,20)21)22-23(15)2/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: ASWFNVFRHZEDPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-[(3-methylphenyl)methyl]piperazine
• IUPAC传统名: 1-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]-4-[(3-methylphenyl)methyl]piperazine
• 别名: 1-(3-methylbenzyl)-4-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5863589
• LogD (pH = 7.4): 2.8563752
• Log P: 2.9678123
• 摩尔折射率: 105.0163 cm^3
• 极化性: 34.18979 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4