N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-oxopiperazin-1-yl)acetamide

• ChemBase编号: 611843
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(n(nc1)c1ccc(cc1)OC)C)C(NC(=O)CN1CC(=O)NCC1)C
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NC(=O)CN1CCNC(=O)C1)C
• InChI: InChI=1S/C19H25N5O3/c1-13(22-19(26)12-23-9-8-20-18(25)11-23)17-10-21-24(14(17)2)15-4-6-16(27-3)7-5-15/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,25)(H,22,26)
• InChIKey: LWMQXNLXYRBCTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-oxopiperazin-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}-2-(3-oxopiperazin-1-yl)acetamide
• 别名: N-{1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-(3-oxopiperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.455936
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.01559952
• LogD (pH = 7.4): 0.07600703
• Log P: 0.076834746
• 摩尔折射率: 102.6321 cm^3
• 极化性: 39.635162 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.2
• LOG S: -3.39
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6