1-[(3-methoxyphenyl)methyl]-4-(1-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 367879
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-3-9-23-17(7-8-20-23)19(25)22-11-10-21(18(24)14-22)13-15-5-4-6-16(12-15)26-2/h4-8,12H,3,9-11,13-14H2,1-2H3
• InChIKey: DQUPXPYMCHFQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-(1-propyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-(2-propylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402407
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0120858
• LogD (pH = 7.4): 1.0120994
• Log P: 1.0120995
• 摩尔折射率: 109.7903 cm^3
• 极化性: 37.24223 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.15
• LOG S: -2.98
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6