4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one

• ChemBase编号: 718128
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)CN(Cc2c(cc(n3nccc3)cc2)C)CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C21H22N4O/c1-17-14-20(25-11-5-10-22-25)9-8-18(17)15-23-12-13-24(21(26)16-23)19-6-3-2-4-7-19/h2-11,14H,12-13,15-16H2,1H3
• InChIKey: HQBHIDOYXMRVHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-1-phenylpiperazin-2-one
• 别名: 4-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.532856
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.124206
• LogD (pH = 7.4): 3.0725973
• Log P: 3.1187088
• 摩尔折射率: 103.5124 cm^3
• 极化性: 39.98449 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.27
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4