2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 365626
• 分子式: C18H18N8O
• 平均质量: 362.38852
• 单一同位素质量: 362.16035724
• SMILES: c12n(nc(n1)CC(=O)NCc1c(n3ncnc3)cccc1)c(cc(n2)C)C
• Canonical SMILES: O=C(Cc1nn2c(n1)nc(cc2C)C)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H18N8O/c1-12-7-13(2)26-18(22-12)23-16(24-26)8-17(27)20-9-14-5-3-4-6-15(14)25-11-19-10-21-25/h3-7,10-11H,8-9H2,1-2H3,(H,20,27)
• InChIKey: VSVXDHXNVIDEHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.785523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4995799
• LogD (pH = 7.4): 1.4996778
• Log P: 1.4996791
• 摩尔折射率: 113.1819 cm^3
• 极化性: 37.57733 Å^3
• 极化表面积: 102.89 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.15
• 极化表面积: 102.89 Å^2
• 可自由旋转的化学键: 5