2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 665490
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1(c(=O)n(nc1C)c1ccccc1)CC(=O)NCc1cc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1)NCc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N6O2/c1-15-25-27(18-10-6-3-7-11-18)21(29)26(15)14-20(28)22-13-17-12-19(24-23-17)16-8-4-2-5-9-16/h2-12H,13-14H2,1H3,(H,22,28)(H,23,24)
• InChIKey: UHVQUNJJUUVKJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-methyl-5-oxo-1-phenyl-1,2,4-triazol-4-yl)-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-1,2,4-triazol-4-yl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.602562
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4217732
• LogD (pH = 7.4): 2.421901
• Log P: 2.421903
• 摩尔折射率: 108.4818 cm^3
• 极化性: 42.25208 Å^3
• 极化表面积: 93.69 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: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.04
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 6