1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-methylphenyl)-1,4-diazepane

• ChemBase编号: 658111
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(nc[nH]1)C)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: Cc1ccccc1N1CCCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C17H24N4/c1-14-6-3-4-7-17(14)21-9-5-8-20(10-11-21)12-16-15(2)18-13-19-16/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,18,19)
• InChIKey: RDNMXYHAABHDDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055662
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6273787
• LogD (pH = 7.4): 1.2491666
• Log P: 2.1591647
• 摩尔折射率: 88.4797 cm^3
• 极化性: 33.26641 Å^3
• 极化表面积: 35.16 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: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.33
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 3