2-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 736810
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)c1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H18N6O/c1-12(2)11-15-22-18(25(24-15)16-9-5-6-10-20-16)17-21-14-8-4-3-7-13(14)19(26)23-17/h3-10,12H,11H2,1-2H3,(H,21,23,26)
• InChIKey: KUOLBCPTTNEEPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-3H-quinazolin-4-one
• 别名: 2-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.372333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3794193
• LogD (pH = 7.4): 3.339942
• Log P: 3.3799555
• 摩尔折射率: 101.6309 cm^3
• 极化性: 36.489185 Å^3
• 极化表面积: 85.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.92
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4