3-{3-[1-(2-hydroxyethyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 514504
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1c(nn(c1CCCn1c(=O)c2c(nc1)cccc2)CCO)c1ccncc1
• Canonical SMILES: OCCn1nc(nc1CCCn1cnc2c(c1=O)cccc2)c1ccncc1
• InChI: InChI=1S/C20H20N6O2/c27-13-12-26-18(23-19(24-26)15-7-9-21-10-8-15)6-3-11-25-14-22-17-5-2-1-4-16(17)20(25)28/h1-2,4-5,7-10,14,27H,3,6,11-13H2
• InChIKey: BMGZZNZVCWQXNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2858698
• LogD (pH = 7.4): 1.2890266
• Log P: 1.2890669
• 摩尔折射率: 128.8141 cm^3
• 极化性: 39.634045 Å^3
• 极化表面积: 96.5 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.75
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 7