1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-4-phenyl-1,4-diazepane

• ChemBase编号: 575793
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-17-8-5-6-11-19(17)20-16-22-24-21(23-20)26-13-7-12-25(14-15-26)18-9-3-2-4-10-18/h2-6,8-11,16H,7,12-15H2,1H3
• InChIKey: BGOVTTBMGCPRCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-4-phenyl-1,4-diazepane
• IUPAC传统名: 1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-4-phenyl-1,4-diazepane
• 别名: 1-[5-(2-methylphenyl)-1,2,4-triazin-3-yl]-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.167023
• LogD (pH = 7.4): 4.2010407
• Log P: 4.201492
• 摩尔折射率: 108.1796 cm^3
• 极化性: 40.772575 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.23
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 3