N-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 313698
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(c(ccn1)CNC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1ccnn1C
• InChI: InChI=1S/C16H19N3O2/c1-12(2)11-21-15-7-5-4-6-14(15)16(20)17-10-13-8-9-18-19(13)3/h4-9H,1,10-11H2,2-3H3,(H,17,20)
• InChIKey: PQCASMSLMAUTSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-5-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
• 别名: 2-[(2-methylprop-2-en-1-yl)oxy]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.110235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.936731
• LogD (pH = 7.4): 1.9368349
• Log P: 1.9368364
• 摩尔折射率: 93.3345 cm^3
• 极化性: 30.964165 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.2
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6