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

• ChemBase编号: 712977
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)11-23-17-8-6-5-7-16(17)18(22)19-13(3)9-15-10-14(4)20-21-15/h5-8,10,13H,1,9,11H2,2-4H3,(H,19,22)(H,20,21)
• InChIKey: BIDSPAFQTWJOEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.152458
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.41974
• LogD (pH = 7.4): 2.4210484
• Log P: 2.421065
• 摩尔折射率: 91.9942 cm^3
• 极化性: 34.647923 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.71
• LOG S: -3.8
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7