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

• ChemBase编号: 516666
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1[nH]c(cc1C)CNC(=O)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: CC(=C)COc1ccc(cc1)C(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C16H19N3O2/c1-11(2)10-21-15-6-4-13(5-7-15)16(20)17-9-14-8-12(3)18-19-14/h4-8H,1,9-10H2,2-3H3,(H,17,20)(H,18,19)
• InChIKey: FMIXANMPWKUMRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471395
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9433491
• LogD (pH = 7.4): 1.9445155
• Log P: 1.9445304
• 摩尔折射率: 82.71 cm^3
• 极化性: 30.961962 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: 2.57
• LOG S: -3.48
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6