2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 716411
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(CC(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)c([nH]nc1C)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H24N4O3/c1-13-17(14(2)21-20-13)12-18(24)22-7-9-23(10-8-22)19(25)15-5-4-6-16(11-15)26-3/h4-6,11H,7-10,12H2,1-3H3,(H,20,21)
• InChIKey: BPGZBZBQADXVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 15.111213
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6539577
• LogD (pH = 7.4): 0.6569973
• Log P: 0.6570362
• 摩尔折射率: 99.8648 cm^3
• 极化性: 37.158154 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.68
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4