(3S)-4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 445527
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1[C@H](C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: CC(CN1CCN([C@H](C1=O)C)Cc1cn(nc1c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C20H27ClN4O/c1-14(2)11-25-9-8-24(15(3)20(25)26)13-17-12-23(4)22-19(17)16-6-5-7-18(21)10-16/h5-7,10,12,14-15H,8-9,11,13H2,1-4H3/t15-/m0/s1
• InChIKey: PFBREDHKKQKPNT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: (3S)-4-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: (3S)-4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-isobutyl-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7798321
• LogD (pH = 7.4): 3.6972165
• Log P: 3.7395582
• 摩尔折射率: 117.0424 cm^3
• 极化性: 42.128326 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 4.9
• LOG S: -3.13
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4