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

• ChemBase编号: 529468
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)C(n1c(=O)c2c(nc1)cccc2)C
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1C(n1cnc2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C20H19N5O/c1-13-7-6-8-16(11-13)25-19(22-15(3)23-25)14(2)24-12-21-18-10-5-4-9-17(18)20(24)26/h4-12,14H,1-3H3
• InChIKey: KUDSMMQBDGFCEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-{1-[5-methyl-2-(3-methylphenyl)-1,2,4-triazol-3-yl]ethyl}quinazolin-4-one
• 别名: 3-{1-[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): 3.5813413
• LogD (pH = 7.4): 3.5822268
• Log P: 3.5822382
• 摩尔折射率: 103.431 cm^3
• 极化性: 37.973995 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3