2-[4-(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 568975
• 分子式: C19H20N8O2
• 平均质量: 392.4145
• 单一同位素质量: 392.17092192
• SMILES: c12c(=O)[nH]c(nc1ccc(c1cn(nc1)CC(=O)Nc1nnn(c1)CCC)c2)C
• Canonical SMILES: CCCn1nnc(c1)NC(=O)Cn1ncc(c1)c1ccc2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C19H20N8O2/c1-3-6-26-10-17(24-25-26)23-18(28)11-27-9-14(8-20-27)13-4-5-16-15(7-13)19(29)22-12(2)21-16/h4-5,7-10H,3,6,11H2,1-2H3,(H,23,28)(H,21,22,29)
• InChIKey: OIZBCSJYEWAZDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[4-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-1-yl]-N-(1-propyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[4-(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]-N-(1-propyl-1H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.899499
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2781912
• LogD (pH = 7.4): 1.2805123
• Log P: 1.2815832
• 摩尔折射率: 132.6379 cm^3
• 极化性: 40.456993 Å^3
• 极化表面积: 119.09 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: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.54
• 极化表面积: 123.38 Å^2
• 可自由旋转的化学键: 6