N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 426505
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N3O2/c1-11(2)10-22-16-8-6-5-7-14(16)17(21)18-9-15-12(3)19-20-13(15)4/h5-8H,1,9-10H2,2-4H3,(H,18,21)(H,19,20)
• InChIKey: JDECQLCGRPPHJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 13.973769
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2212634
• LogD (pH = 7.4): 2.2240548
• Log P: 2.2240906
• 摩尔折射率: 87.9822 cm^3
• 极化性: 32.72605 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.67
• LOG S: -3.66
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6