2-(2-ethyl-1H-imidazol-1-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 532000
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C19H23N5O/c1-4-17-20-10-11-23(17)13-19(25)21-18-12-16(14(2)3)22-24(18)15-8-6-5-7-9-15/h5-12,14H,4,13H2,1-3H3,(H,21,25)
• InChIKey: AORLNIAXRZGVKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-N-[1-phenyl-3-(propan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-N-(5-isopropyl-2-phenylpyrazol-3-yl)acetamide
• 别名: 2-(2-ethyl-1H-imidazol-1-yl)-N-(3-isopropyl-1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.776194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3817356
• LogD (pH = 7.4): 3.1890876
• Log P: 3.3643394
• 摩尔折射率: 98.7469 cm^3
• 极化性: 37.74314 Å^3
• 极化表面积: 64.74 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: 3.21
• LOG S: -4.4
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6