2-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one

• ChemBase编号: 323903
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCC(n2cnnc2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C16H16N6O2/c23-15-12-3-1-2-4-13(12)19-14(20-15)16(24)21-7-5-11(6-8-21)22-9-17-18-10-22/h1-4,9-11H,5-8H2,(H,19,20,23)
• InChIKey: ZTWYVYAOSPDQEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4H-1,2,4-triazol-4-yl)piperidine-1-carbonyl]-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-[4-(1,2,4-triazol-4-yl)piperidine-1-carbonyl]-3H-quinazolin-4-one
• 别名: 2-{[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]carbonyl}quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.7645984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6742752
• LogD (pH = 7.4): -0.8069673
• Log P: -0.671919
• 摩尔折射率: 90.3891 cm^3
• 极化性: 32.10335 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.71
• LOG S: -2.27
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 2