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

• ChemBase编号: 498119
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: c1(ncnn1CC)CN1CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C17H25N5/c1-3-22-17(18-14-19-22)13-20-9-6-10-21(12-11-20)16-8-5-4-7-15(16)2/h4-5,7-8,14H,3,6,9-13H2,1-2H3
• InChIKey: WPUNPWCROOUJKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9322986
• LogD (pH = 7.4): 2.2647104
• Log P: 2.3975782
• 摩尔折射率: 103.209 cm^3
• 极化性: 34.203793 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.54
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4