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

• ChemBase编号: 377963
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: n1(nccc1)CCNC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H19N3O2/c1-13(2)12-21-15-6-3-5-14(11-15)16(20)17-8-10-19-9-4-7-18-19/h3-7,9,11H,1,8,10,12H2,2H3,(H,17,20)
• InChIKey: NHOQNFWDJYEMGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.09395
• LogD (pH = 7.4): 2.0940812
• Log P: 2.0940828
• 摩尔折射率: 92.9334 cm^3
• 极化性: 31.044868 Å^3
• 极化表面积: 56.15 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: 1
• Log P: 2.6
• LOG S: -3.5
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7