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

• ChemBase编号: 823120
• 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(c3cc(OC)ccc3)CC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N1CCN(C(=O)C1)c1cccc(c1)OC
• InChI: InChI=1S/C19H24N4O3/c1-4-8-23-14(2)17(12-20-23)19(25)21-9-10-22(18(24)13-21)15-6-5-7-16(11-15)26-3/h5-7,11-12H,4,8-10,13H2,1-3H3
• InChIKey: ABVGHMIPKWVDHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286826
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2251012
• LogD (pH = 7.4): 1.2251444
• Log P: 1.225145
• 摩尔折射率: 110.2275 cm^3
• 极化性: 37.15501 Å^3
• 极化表面积: 67.67 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.75
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5