2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 358156
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1nc(c(c1)C)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1nc(c(c1)C)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-16-14-25(24-21(16)17-8-4-2-5-9-17)15-20(27)23-19-12-13-22-26(19)18-10-6-3-7-11-18/h2-14H,15H2,1H3,(H,23,27)
• InChIKey: AFTDPVMKMYHMMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(4-methyl-3-phenylpyrazol-1-yl)-N-(2-phenylpyrazol-3-yl)acetamide
• 别名: 2-(4-methyl-3-phenyl-1H-pyrazol-1-yl)-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.759708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.034866
• LogD (pH = 7.4): 4.034994
• Log P: 4.0349975
• 摩尔折射率: 116.7437 cm^3
• 极化性: 41.437805 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 3.75
• LOG S: -5.01
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5