4-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 422859
• 分子式: C18H20F2N4O2
• 平均质量: 362.3738064
• 单一同位素质量: 362.15543234
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C18H20F2N4O2/c1-12-3-4-14(9-13(12)2)10-22-7-8-23(11-16(22)25)17(26)15-5-6-21-24(15)18(19)20/h3-6,9,18H,7-8,10-11H2,1-2H3
• InChIKey: GQKGIVVCKIUFDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(difluoromethyl)pyrazole-3-carbonyl]-1-[(3,4-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1-(3,4-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402418
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.244038
• LogD (pH = 7.4): 2.2440414
• Log P: 2.2440414
• 摩尔折射率: 104.1458 cm^3
• 极化性: 34.165974 Å^3
• 极化表面积: 58.44 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: 0.3
• LOG S: -3.41
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4