4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

• ChemBase编号: 753724
• 分子式: C18H22F2N4O2
• 平均质量: 364.3896864
• 单一同位素质量: 364.1710824
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C18H22F2N4O2/c1-18(2)12-22(16(25)15-8-9-24(21-15)17(19)20)10-11-23(18)13-4-6-14(26-3)7-5-13/h4-9,17H,10-12H2,1-3H3
• InChIKey: PXZRIHRGAZIOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• IUPAC传统名: 4-[1-(difluoromethyl)pyrazole-3-carbonyl]-1-(4-methoxyphenyl)-2,2-dimethylpiperazine
• 别名: 4-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-1-(4-methoxyphenyl)-2,2-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2756782
• LogD (pH = 7.4): 3.2892513
• Log P: 3.289427
• 摩尔折射率: 105.5389 cm^3
• 极化性: 34.907696 Å^3
• 极化表面积: 50.6 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: 0.73
• LOG S: -2.48
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4