2-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-phenyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 648008
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c(nn(c1C)CCc1n(nc(n1)CC(=O)N)c1ccccc1)C)C(=O)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)c1ccccc1)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H22N6O2/c1-12-19(14(3)26)13(2)24(22-12)10-9-18-21-17(11-16(20)27)23-25(18)15-7-5-4-6-8-15/h4-8H,9-11H2,1-3H3,(H2,20,27)
• InChIKey: HBJSQUPXAQMTFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-phenyl-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)ethyl]-1-phenyl-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{5-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-phenyl-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.065596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1309798
• LogD (pH = 7.4): 1.1316676
• Log P: 1.1316763
• 摩尔折射率: 114.0709 cm^3
• 极化性: 38.616276 Å^3
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 7