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

• ChemBase编号: 541363
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2ccccc2)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)C(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-14(2)12-23-9-10-24(15(3)19(23)25)20(26)18-11-16(21-22-18)13-27-17-7-5-4-6-8-17/h4-8,11,14-15H,9-10,12-13H2,1-3H3,(H,21,22)
• InChIKey: XQACAJOGYZZEJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.068192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2079983
• LogD (pH = 7.4): 2.2071023
• Log P: 2.208011
• 摩尔折射率: 103.1678 cm^3
• 极化性: 39.159637 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: 0.74
• LOG S: -2.53
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6