3-{3-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]propyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 409783
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: n1(nc(nc1CCCn1c(=O)c2c(nc1)cccc2)C1CC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1CCCn1cnc2c(c1=O)cccc2)C1CC1
• InChI: InChI=1S/C22H22N6O/c1-15-13-23-11-10-19(15)28-20(25-21(26-28)16-8-9-16)7-4-12-27-14-24-18-6-3-2-5-17(18)22(27)29/h2-3,5-6,10-11,13-14,16H,4,7-9,12H2,1H3
• InChIKey: HPSDVCSPIATXNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0091367
• LogD (pH = 7.4): 2.55795
• Log P: 3.0042522
• 摩尔折射率: 113.6338 cm^3
• 极化性: 41.87181 Å^3
• 极化表面积: 76.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 78.49 Å^2
• 可自由旋转的化学键: 6