3-ethyl-3-methyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 629877
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(C(C(=O)NCC1)(CC)C)Cc1cc(Cn2nccc2)ccc1
• Canonical SMILES: CCC1(C)C(=O)NCCN1Cc1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H24N4O/c1-3-18(2)17(23)19-9-11-21(18)13-15-6-4-7-16(12-15)14-22-10-5-8-20-22/h4-8,10,12H,3,9,11,13-14H2,1-2H3,(H,19,23)
• InChIKey: IUITWGYAFJWBQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-3-methyl-4-{[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-ethyl-3-methyl-4-{[3-(pyrazol-1-ylmethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-ethyl-3-methyl-4-[3-(1H-pyrazol-1-ylmethyl)benzyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.198267
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72048634
• LogD (pH = 7.4): 2.1418576
• Log P: 2.3142202
• 摩尔折射率: 102.6824 cm^3
• 极化性: 35.225143 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.26
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5