4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 704094
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: N1(C(=O)CN(C(=O)CCn2ncc(c2)Cl)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CCn1ncc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c1-13-2-4-15(5-3-13)22-9-8-20(12-17(22)24)16(23)6-7-21-11-14(18)10-19-21/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: WFIPTBJTPQKHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-[3-(4-chloropyrazol-1-yl)propanoyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305992
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4787891
• LogD (pH = 7.4): 1.4788036
• Log P: 1.4788039
• 摩尔折射率: 102.7158 cm^3
• 极化性: 35.001457 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: 2.12
• LOG S: -3.54
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4