3-{2-oxo-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 458173
• 分子式: C17H17N7O3
• 平均质量: 367.36198
• 单一同位素质量: 367.13928744
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1n[nH]cn1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C17H17N7O3/c25-14(9-24-11-19-13-4-2-1-3-12(13)16(24)26)22-5-7-23(8-6-22)17(27)15-18-10-20-21-15/h1-4,10-11H,5-9H2,(H,18,20,21)
• InChIKey: WBSKZDFRSPXYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{2-oxo-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethyl}quinazolin-4-one
• 别名: 3-{2-oxo-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)-1-piperazinyl]ethyl}-4(3H)-quinazolinone

理论计算性质

JChem

• Acid pKa: 8.226201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79337114
• LogD (pH = 7.4): -0.8506577
• Log P: -0.7914433
• 摩尔折射率: 99.0105 cm^3
• 极化性: 35.021 Å^3
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.66
• LOG S: -1.77
• 极化表面积: 117.08 Å^2
• 可自由旋转的化学键: 3