N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]acetamide

• ChemBase编号: 552250
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: C1(=O)N(CCN(C1C)CC(=O)Nc1c(n(nc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1=O)C)CC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C19H25N5O3/c1-13-17(11-20-22(13)3)21-18(25)12-23-9-10-24(19(26)14(23)2)15-5-7-16(27-4)8-6-15/h5-8,11,14H,9-10,12H2,1-4H3,(H,21,25)
• InChIKey: VGBSTUKKGLBLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]acetamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-2-[4-(4-methoxyphenyl)-2-methyl-3-oxopiperazin-1-yl]acetamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-2-[4-(4-methoxyphenyl)-2-methyl-3-oxo-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.537412
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7222634
• LogD (pH = 7.4): 0.7454608
• Log P: 0.74579537
• 摩尔折射率: 114.869 cm^3
• 极化性: 38.879517 Å^3
• 极化表面积: 79.7 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: 1.91
• LOG S: -3.54
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5