3-{2-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 747857
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)Cn2c(=O)c3c(nc2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O3/c1-2-25-17(21-22-19(25)28)13-7-9-23(10-8-13)16(26)11-24-12-20-15-6-4-3-5-14(15)18(24)27/h3-6,12-13H,2,7-11H2,1H3,(H,22,28)
• InChIKey: AUJMUUXYJXKDSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38274962
• LogD (pH = 7.4): 0.38356644
• Log P: 0.38389266
• 摩尔折射率: 104.0454 cm^3
• 极化性: 38.14045 Å^3
• 极化表面积: 97.68 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: 0.54
• LOG S: -2.45
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 4