N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 657014
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c(n2ncnc2)cccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1ccccc1n1ncnc1
• InChI: InChI=1S/C21H20N6O/c1-15(19-12-23-27(16(19)2)17-8-4-3-5-9-17)25-21(28)18-10-6-7-11-20(18)26-14-22-13-24-26/h3-15H,1-2H3,(H,25,28)
• InChIKey: DPUFPRRFPBLNSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.005752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8730984
• LogD (pH = 7.4): 2.8732865
• Log P: 2.873289
• 摩尔折射率: 110.1117 cm^3
• 极化性: 41.47633 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.27
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5