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

• ChemBase编号: 564199
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC(=O)N(CC2CCCC)c2c(OC)cccc2)[nH]nc(c1)C
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1[nH]nc(c1)C)c1ccccc1OC
• InChI: InChI=1S/C20H26N4O3/c1-4-5-8-15-12-24(17-9-6-7-10-18(17)27-3)19(25)13-23(15)20(26)16-11-14(2)21-22-16/h6-7,9-11,15H,4-5,8,12-13H2,1-3H3,(H,21,22)
• InChIKey: IARMMUMAYDTHRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.833362
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9020027
• LogD (pH = 7.4): 1.9006222
• Log P: 1.9021833
• 摩尔折射率: 103.203 cm^3
• 极化性: 39.07107 Å^3
• 极化表面积: 78.53 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: 1
• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6