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

• ChemBase编号: 744732
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(=O)n(cnc2c1cccc2)CCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: O=c1n(CCc2[nH]nc(n2)c2ccncc2)cnc2c1cccc2
• InChI: InChI=1S/C17H14N6O/c24-17-13-3-1-2-4-14(13)19-11-23(17)10-7-15-20-16(22-21-15)12-5-8-18-9-6-12/h1-6,8-9,11H,7,10H2,(H,20,21,22)
• InChIKey: NAZZIHAQZDFSHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.483311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.667575
• LogD (pH = 7.4): 1.6376492
• Log P: 1.6711254
• 摩尔折射率: 102.5508 cm^3
• 极化性: 33.563732 Å^3
• 极化表面积: 87.13 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: 0.69
• LOG S: -2.12
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4