1-(3-methoxyphenyl)-6-methyl-4-(1-methyl-1H-pyrazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 692754
• 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(c3cc(OC)ccc3)C(C2)C)n(ncc1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1ccnn1C
• InChI: InChI=1S/C17H20N4O3/c1-12-10-20(17(23)15-7-8-18-19(15)2)11-16(22)21(12)13-5-4-6-14(9-13)24-3/h4-9,12H,10-11H2,1-3H3
• InChIKey: AJIBTTIZUHZMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-(1-methyl-1H-pyrazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-(2-methylpyrazole-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.262801
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48281485
• LogD (pH = 7.4): 0.48282927
• Log P: 0.4828295
• 摩尔折射率: 100.1015 cm^3
• 极化性: 33.56394 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.24
• LOG S: -2.29
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 2