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

• ChemBase编号: 495116
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)OC)CN1C(C(=O)N(CC1)C)C
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]cc1CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-18(23)21(2)7-8-22(12)11-14-10-19-20-17(14)13-5-6-15(24-3)16(9-13)25-4/h5-6,9-10,12H,7-8,11H2,1-4H3,(H,19,20)
• InChIKey: VKLCMXTWZFLEKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.485462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48750025
• LogD (pH = 7.4): 1.4093288
• Log P: 1.4521918
• 摩尔折射率: 96.2038 cm^3
• 极化性: 38.01039 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: 0.82
• LOG S: -2.41
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 5