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

• ChemBase编号: 428120
• 分子式: C19H20N8O2
• 平均质量: 392.4145
• 单一同位素质量: 392.17092192
• SMILES: n1(nc(cn1)NC(=O)Cn1ncc(c1)c1cc2c(=O)[nH]c(nc2cc1)C)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ncc(c1)c1ccc2c(c1)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C19H20N8O2/c1-11(2)27-21-8-17(25-27)24-18(28)10-26-9-14(7-20-26)13-4-5-16-15(6-13)19(29)23-12(3)22-16/h4-9,11H,10H2,1-3H3,(H,22,23,29)(H,24,25,28)
• InChIKey: BOQCBQIFAWCZTA-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-[2-(propan-2-yl)-2H-1,2,3-triazol-4-yl]acetamide
• IUPAC传统名: N-(2-isopropyl-1,2,3-triazol-4-yl)-2-[4-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-1-yl]acetamide
• 别名: N-(2-isopropyl-2H-1,2,3-triazol-4-yl)-2-[4-(2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.897455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8774196
• LogD (pH = 7.4): 0.8797346
• Log P: 0.8808116
• 摩尔折射率: 133.1043 cm^3
• 极化性: 40.443115 Å^3
• 极化表面积: 119.09 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: 2
• Log P: 0.83
• LOG S: -2.77
• 极化表面积: 123.38 Å^2
• 可自由旋转的化学键: 5