1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 731293
• 分子式: C16H17F3N4O
• 平均质量: 338.3275896
• 单一同位素质量: 338.13544584
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H17F3N4O/c17-13-3-1-2-12(10-13)11-21-6-8-22(9-7-21)15(24)14-4-5-23(20-14)16(18)19/h1-5,10,16H,6-9,11H2
• InChIKey: GJAZFHPGNJEBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.091308
• LogD (pH = 7.4): 2.708242
• Log P: 2.7260015
• 摩尔折射率: 94.3492 cm^3
• 极化性: 30.672562 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: 0.19
• LOG S: -3.14
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4