2-methoxy-N-methyl-2-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 622202
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N(Cc1ccc(cc1)n1cccn1)C)c1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-22(20(24)19(25-2)17-7-4-3-5-8-17)15-16-9-11-18(12-10-16)23-14-6-13-21-23/h3-14,19H,15H2,1-2H3
• InChIKey: PBFSKOWZWWFHOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-2-phenyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-methoxy-N-methyl-2-phenyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-methoxy-N-methyl-2-phenyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9896061
• LogD (pH = 7.4): 2.9896626
• Log P: 2.9896634
• 摩尔折射率: 98.0449 cm^3
• 极化性: 38.107475 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.99
• LOG S: -4.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6