2-{1-butyl-5-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 581460
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: n1(c(=O)c2c(nc1)cccc2)Cc1nc(nn1CCCC)CC(=O)N
• Canonical SMILES: CCCCn1nc(nc1Cn1cnc2c(c1=O)cccc2)CC(=O)N
• InChI: InChI=1S/C17H20N6O2/c1-2-3-8-23-16(20-15(21-23)9-14(18)24)10-22-11-19-13-7-5-4-6-12(13)17(22)25/h4-7,11H,2-3,8-10H2,1H3,(H2,18,24)
• InChIKey: PXDKRMPFPMEIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-butyl-5-[(4-oxo-3,4-dihydroquinazolin-3-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-butyl-5-[(4-oxoquinazolin-3-yl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-butyl-5-[(4-oxoquinazolin-3(4H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.338936
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2092538
• LogD (pH = 7.4): 1.2101264
• Log P: 1.2101375
• 摩尔折射率: 106.4775 cm^3
• 极化性: 34.5624 Å^3
• 极化表面积: 106.47 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: 0.54
• LOG S: -2.14
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 7