2-[2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenoxy]acetamide

• ChemBase编号: 484559
• 分子式: C13H15N3O2
• 平均质量: 245.2771
• 单一同位素质量: 245.11642674
• SMILES: c1(cn(nc1)C)c1cc(c(OCC(=O)N)cc1)C
• Canonical SMILES: NC(=O)COc1ccc(cc1C)c1cnn(c1)C
• InChI: InChI=1S/C13H15N3O2/c1-9-5-10(11-6-15-16(2)7-11)3-4-12(9)18-8-13(14)17/h3-7H,8H2,1-2H3,(H2,14,17)
• InChIKey: ICYVDZKAIQBIEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenoxy]acetamide
• IUPAC传统名: 2-[2-methyl-4-(1-methylpyrazol-4-yl)phenoxy]acetamide
• 别名: 2-[2-methyl-4-(1-methyl-1H-pyrazol-4-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.51989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0750613
• LogD (pH = 7.4): 1.0751213
• Log P: 1.075122
• 摩尔折射率: 79.5088 cm^3
• 极化性: 27.172392 Å^3
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.95
• 极化表面积: 70.14 Å^2
• 可自由旋转的化学键: 4