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

• ChemBase编号: 625816
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)[nH]nc(c1)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C17H20N4O3/c1-12-8-15(19-18-12)17(23)21-7-6-20(16(22)11-21)10-13-4-3-5-14(9-13)24-2/h3-5,8-9H,6-7,10-11H2,1-2H3,(H,18,19)
• InChIKey: STPIULMALRUQOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.837332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14028181
• LogD (pH = 7.4): 0.13891636
• Log P: 0.14046326
• 摩尔折射率: 89.8932 cm^3
• 极化性: 33.573742 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: -0.6
• LOG S: -2.39
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4