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

• ChemBase编号: 365914
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)11-15-12-17(22(3)21-15)20(26)23-9-10-24(19(25)13-23)16-7-5-6-8-18(16)27-4/h5-8,12,14H,9-11,13H2,1-4H3
• InChIKey: KDNSXYGEGQWFRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.243865
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6296649
• LogD (pH = 7.4): 1.6297472
• Log P: 1.6297482
• 摩尔折射率: 114.0507 cm^3
• 极化性: 38.99173 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: 1.02
• LOG S: -2.77
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 5