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

• ChemBase编号: 513714
• 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)N1CC(c2nnc[nH]2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C16H16N6O2/c23-15-11-5-1-2-6-12(11)19-14(20-15)16(24)22-7-3-4-10(8-22)13-17-9-18-21-13/h1-2,5-6,9-10H,3-4,7-8H2,(H,17,18,21)(H,19,20,23)
• InChIKey: YDPDGNHZSDXVCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7604313
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.15913157
• LogD (pH = 7.4): -0.29337847
• Log P: -0.15680315
• 摩尔折射率: 90.0543 cm^3
• 极化性: 32.103252 Å^3
• 极化表面积: 103.34 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: 2
• Log P: -0.53
• LOG S: -2.42
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 2