N-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 696531
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c2c(ncn2CCNC(=O)C)c2ccccc2)[nH]nc(c1)C
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1[nH]nc(c1)C)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-12-10-15(21-20-12)17-16(14-6-4-3-5-7-14)19-11-22(17)9-8-18-13(2)23/h3-7,10-11H,8-9H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: JLGSDFYMESJULZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-{2-[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.77762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.92878
• LogD (pH = 7.4): 1.0542526
• Log P: 1.0561721
• 摩尔折射率: 89.2374 cm^3
• 极化性: 36.20906 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: 1.43
• LOG S: -2.68
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5