4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 446783
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(C(=O)CN(Cc2n[nH]c(c2)C(C)(C)C)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2,3)17-11-14(20-21-17)12-22-9-10-23(18(24)13-22)15-5-7-16(25-4)8-6-15/h5-8,11H,9-10,12-13H2,1-4H3,(H,20,21)
• InChIKey: XTXWBCXFCMOIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914789
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.173226
• LogD (pH = 7.4): 2.2119935
• Log P: 2.2125108
• 摩尔折射率: 98.2813 cm^3
• 极化性: 37.73157 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.23
• LOG S: -3.6
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5