(3S)-4-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 425428
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCN(C(=O)[C@@H]1C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-18(23)21(2)7-8-22(12)11-13-10-19-20-17(13)15-6-5-14(24-3)9-16(15)25-4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,19,20)/t12-/m0/s1
• InChIKey: GMYLNCZNKGOXSL-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.310551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67374635
• LogD (pH = 7.4): 1.4256206
• Log P: 1.4521918
• 摩尔折射率: 96.2038 cm^3
• 极化性: 38.013058 Å^3
• 极化表面积: 70.69 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: 1
• Log P: 1.95
• LOG S: -1.44
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 3