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

• ChemBase编号: 315011
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)c2c(n3nccc3)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-3-4-9-17-19(25)21(2)13-14-22(17)18(24)15-8-5-6-10-16(15)23-12-7-11-20-23/h5-8,10-12,17H,3-4,9,13-14H2,1-2H3
• InChIKey: UMUHSSQYBCYMOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.088942
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2842922
• LogD (pH = 7.4): 2.2843478
• Log P: 2.2843485
• 摩尔折射率: 97.2426 cm^3
• 极化性: 37.295097 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.77
• LOG S: -3.19
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5