(3S)-1,3-dimethyl-4-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 330483
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: C[C@@H]1N(CCN(C1=O)C)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-17-23(28)25(2)13-14-27(17)16-19-15-26(3)24-22(19)18-9-11-21(12-10-18)29-20-7-5-4-6-8-20/h4-12,15,17H,13-14,16H2,1-3H3/t17-/m0/s1
• InChIKey: RKJCNLHYHPVLIW-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3563957
• LogD (pH = 7.4): 3.3406255
• Log P: 3.3914976
• 摩尔折射率: 124.7342 cm^3
• 极化性: 45.08639 Å^3
• 极化表面积: 50.6 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: 5
• 质子供体: 0
• Log P: 4.61
• LOG S: -2.64
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5