2-chloro-5-acetamido-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 649880
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: c1(C(=O)N(Cc2n[nH]c(c2)c2ccccc2)C)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N(Cc1n[nH]c(c1)c1ccccc1)C)Cl
• InChI: InChI=1S/C20H19ClN4O2/c1-13(26)22-15-8-9-18(21)17(10-15)20(27)25(2)12-16-11-19(24-23-16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: SUVOXAAHHRGOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-methyl-N-[(5-phenyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.512782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7903001
• LogD (pH = 7.4): 2.7903154
• Log P: 2.7903488
• 摩尔折射率: 107.3891 cm^3
• 极化性: 40.93858 Å^3
• 极化表面积: 78.09 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: 3.31
• LOG S: -4.81
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5