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

• ChemBase编号: 761262
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(nn(c1C)CC)C)C(NC(=O)c1c(c2ncc[nH]2)cccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)c1ccccc1c1[nH]ccn1)C)C
• InChI: InChI=1S/C19H23N5O/c1-5-24-14(4)17(13(3)23-24)12(2)22-19(25)16-9-7-6-8-15(16)18-20-10-11-21-18/h6-12H,5H2,1-4H3,(H,20,21)(H,22,25)
• InChIKey: RCRZHMXUMYRGCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.355164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6425434
• LogD (pH = 7.4): 2.19151
• Log P: 2.21051
• 摩尔折射率: 120.5141 cm^3
• 极化性: 37.45052 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5