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

• ChemBase编号: 683881
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1(c(nc(n1)C)CCn1c(=O)c2c(nc1)cccc2)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1CCn1cnc2c(c1=O)cccc2)C
• InChI: InChI=1S/C20H19N5O/c1-14-6-5-7-16(12-14)25-19(22-15(2)23-25)10-11-24-13-21-18-9-4-3-8-17(18)20(24)26/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: NZYNDDSULRBDTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2466338
• LogD (pH = 7.4): 3.248499
• Log P: 3.2485228
• 摩尔折射率: 103.6365 cm^3
• 极化性: 37.975483 Å^3
• 极化表面积: 63.38 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.04
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4