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

• ChemBase编号: 684369
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1c(OCC(=C)C)cccc1)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O2/c1-12(2)11-23-17-8-6-5-7-16(17)18(22)19-10-9-15-13(3)20-21-14(15)4/h5-8H,1,9-11H2,2-4H3,(H,19,22)(H,20,21)
• InChIKey: UWTKTMMYDPTHOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5093586
• LogD (pH = 7.4): 2.512709
• Log P: 2.5127518
• 摩尔折射率: 92.7372 cm^3
• 极化性: 34.56874 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: 2.57
• LOG S: -3.68
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7