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

• ChemBase编号: 835880
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)Nc1c(C)cnn1C(C1CC1)C
• InChI: InChI=1S/C20H25N3O2/c1-13(2)12-25-18-7-5-6-17(10-18)20(24)22-19-14(3)11-21-23(19)15(4)16-8-9-16/h5-7,10-11,15-16H,1,8-9,12H2,2-4H3,(H,22,24)
• InChIKey: UVYFRNMKJFGBOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1097364
• LogD (pH = 7.4): 4.109794
• Log P: 4.109795
• 摩尔折射率: 111.0581 cm^3
• 极化性: 37.707767 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: 3.34
• LOG S: -4.53
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7