N,N-diethyl-3-[5-(methoxymethyl)-3-methyl-1H-pyrazol-4-yl]benzamide

• ChemBase编号: 438512
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c([nH]nc1C)COC)c1cc(C(=O)N(CC)CC)ccc1
• Canonical SMILES: COCc1[nH]nc(c1c1cccc(c1)C(=O)N(CC)CC)C
• InChI: InChI=1S/C17H23N3O2/c1-5-20(6-2)17(21)14-9-7-8-13(10-14)16-12(3)18-19-15(16)11-22-4/h7-10H,5-6,11H2,1-4H3,(H,18,19)
• InChIKey: KBKRADAYQKONCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.487656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8628948
• LogD (pH = 7.4): 1.863405
• Log P: 1.8634115
• 摩尔折射率: 89.2867 cm^3
• 极化性: 34.419205 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.75
• LOG S: -2.89
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6