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

• ChemBase编号: 325925
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1[nH]c(cc1CNC(=O)c1c(OCC(=C)C)cccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccccc1OCC(=C)C
• InChI: InChI=1S/C17H21N3O3/c1-12(2)10-23-16-7-5-4-6-15(16)17(21)18-9-13-8-14(11-22-3)20-19-13/h4-8H,1,9-11H2,2-3H3,(H,18,21)(H,19,20)
• InChIKey: LCHGKKQYIVXDIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7703704
• LogD (pH = 7.4): 1.7703905
• Log P: 1.7704089
• 摩尔折射率: 89.1634 cm^3
• 极化性: 33.58239 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.22
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8