7-methyl-3-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 739786
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(=O)c2c(ncn1CCc1nc(n[nH]1)c1cnccc1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)ncn(c2=O)CCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H16N6O/c1-12-4-5-14-15(9-12)20-11-24(18(14)25)8-6-16-21-17(23-22-16)13-3-2-7-19-10-13/h2-5,7,9-11H,6,8H2,1H3,(H,21,22,23)
• InChIKey: CHDWWNXYNLSCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 7-methyl-3-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}quinazolin-4-one
• 别名: 7-methyl-3-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.984141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.161392
• LogD (pH = 7.4): 2.0734444
• Log P: 2.1709323
• 摩尔折射率: 107.592 cm^3
• 极化性: 35.32892 Å^3
• 极化表面积: 87.13 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: 1.19
• LOG S: -2.64
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4