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

• ChemBase编号: 864274
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Cn1ccnc1c1ccccc1
• InChI: InChI=1S/C18H21N5O2/c1-22-16(8-9-20-22)15(13-25-2)21-17(24)12-23-11-10-19-18(23)14-6-4-3-5-7-14/h3-11,15H,12-13H2,1-2H3,(H,21,24)
• InChIKey: OFLRIZSTJFFQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.527078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52057695
• LogD (pH = 7.4): 1.0643743
• Log P: 1.0830647
• 摩尔折射率: 115.9218 cm^3
• 极化性: 36.6744 Å^3
• 极化表面积: 73.97 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.08
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7