(3S)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one

• ChemBase编号: 692412
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N4O/c1-5-22-8-9-23(15(4)19(22)24)12-17-11-20-21-18(17)16-7-6-13(2)14(3)10-16/h6-7,10-11,15H,5,8-9,12H2,1-4H3,(H,20,21)/t15-/m0/s1
• InChIKey: XAMWPSXTNQGALT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-3-methylpiperazin-2-one
• 别名: (3S)-4-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-ethyl-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.508009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9768935
• LogD (pH = 7.4): 3.0806973
• Log P: 3.151185
• 摩尔折射率: 98.1084 cm^3
• 极化性: 38.36985 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 4.14
• LOG S: -2.43
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3