3-butyl-1-methyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one

• ChemBase编号: 705804
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C19H24N4O2/c1-3-4-5-17-19(25)22(2)12-13-23(17)18(24)15-8-6-14(7-9-15)16-10-11-20-21-16/h6-11,17H,3-5,12-13H2,1-2H3,(H,20,21)
• InChIKey: GBICLKPEUXGNBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-1-methyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-butyl-1-methyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one
• 别名: 3-butyl-1-methyl-4-[4-(1H-pyrazol-3-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.758749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5356414
• LogD (pH = 7.4): 2.5357878
• Log P: 2.5357897
• 摩尔折射率: 97.3325 cm^3
• 极化性: 37.96772 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5