1-{4-[4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl}ethan-1-one

• ChemBase编号: 382244
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)C)cc3)CC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H24N4O2/c1-3-4-16-13-18(21-20-16)19(25)23-11-9-22(10-12-23)17-7-5-15(6-8-17)14(2)24/h5-8,13H,3-4,9-12H2,1-2H3,(H,20,21)
• InChIKey: ZLZIHMZACDEWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-propyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(5-propyl-2H-pyrazole-3-carbonyl)piperazin-1-yl]phenyl}ethanone
• 别名: 1-(4-{4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 9.766747
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0675397
• LogD (pH = 7.4): 2.0659657
• Log P: 2.0677853
• 摩尔折射率: 99.2655 cm^3
• 极化性: 36.532597 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: 0.83
• LOG S: -2.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5