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

• ChemBase编号: 484900
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(cn(nc1)C)C(NC(=O)c1ccc(OCC(=C)C)cc1)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)c1ccc(cc1)OCC(=C)C
• InChI: InChI=1S/C18H23N3O2/c1-5-17(15-10-19-21(4)11-15)20-18(22)14-6-8-16(9-7-14)23-12-13(2)3/h6-11,17H,2,5,12H2,1,3-4H3,(H,20,22)
• InChIKey: USGRBGRZDWXEDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.019601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.955856
• LogD (pH = 7.4): 2.9559317
• Log P: 2.9559326
• 摩尔折射率: 102.3998 cm^3
• 极化性: 34.642097 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: 3.16
• LOG S: -4.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7