N-[3-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl]acetamide

• ChemBase编号: 783405
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(c(c(nn1c1ccccc1)C)c1cc(NC(=O)C)ccc1)N
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1c(C)nn(c1N)c1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-12-17(14-7-6-8-15(11-14)20-13(2)23)18(19)22(21-12)16-9-4-3-5-10-16/h3-11H,19H2,1-2H3,(H,20,23)
• InChIKey: KHXCTIQCNFCMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl]acetamide
• IUPAC传统名: N-[3-(5-amino-3-methyl-1-phenylpyrazol-4-yl)phenyl]acetamide
• 别名: N-[3-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.166206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3300772
• LogD (pH = 7.4): 2.3356636
• Log P: 2.3357353
• 摩尔折射率: 92.9641 cm^3
• 极化性: 36.17605 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.39
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 3