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

• ChemBase编号: 540958
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n(nc(c1c1ccc(CNC(=O)C)cc1)C)c1ccccc1)N
• Canonical SMILES: CC(=O)NCc1ccc(cc1)c1c(C)nn(c1N)c1ccccc1
• InChI: InChI=1S/C19H20N4O/c1-13-18(16-10-8-15(9-11-16)12-21-14(2)24)19(20)23(22-13)17-6-4-3-5-7-17/h3-11H,12,20H2,1-2H3,(H,21,24)
• InChIKey: FQSNIJZBYWSVQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.624045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0369573
• LogD (pH = 7.4): 2.042568
• Log P: 2.04264
• 摩尔折射率: 96.0183 cm^3
• 极化性: 38.03057 Å^3
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.61
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 4