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

• ChemBase编号: 667591
• 分子式: C15H13ClF2N4O2
• 平均质量: 354.7391264
• 单一同位素质量: 354.0695098
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CC(=O)N(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C15H13ClF2N4O2/c16-10-2-1-3-11(8-10)21-7-6-20(9-13(21)23)14(24)12-4-5-19-22(12)15(17)18/h1-5,8,15H,6-7,9H2
• InChIKey: RBEMNBOIYUNKLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.287067
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7547252
• LogD (pH = 7.4): 1.7547286
• Log P: 1.7547287
• 摩尔折射率: 94.0332 cm^3
• 极化性: 30.810915 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.14
• LOG S: -3.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3