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

• ChemBase编号: 549704
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: N1(C(=O)CN(CC1)Cc1ccc(n2nccc2)cc1)c1c(C)cccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1C)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H22N4O/c1-17-5-2-3-6-20(17)24-14-13-23(16-21(24)26)15-18-7-9-19(10-8-18)25-12-4-11-22-25/h2-12H,13-16H2,1H3
• InChIKey: ZOXDVHROYYAWDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.531208
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3670635
• LogD (pH = 7.4): 3.0939965
• Log P: 3.1187088
• 摩尔折射率: 103.5124 cm^3
• 极化性: 39.98509 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