4-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]benzonitrile

• ChemBase编号: 841402
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(n(cnn1)CCOC)CN(Cc1ccc(C#N)cc1)C
• Canonical SMILES: COCCn1cnnc1CN(Cc1ccc(cc1)C#N)C
• InChI: InChI=1S/C15H19N5O/c1-19(10-14-5-3-13(9-16)4-6-14)11-15-18-17-12-20(15)7-8-21-2/h3-6,12H,7-8,10-11H2,1-2H3
• InChIKey: CBJVPGAMUMZSPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]benzonitrile
• IUPAC传统名: 4-[({[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]benzonitrile
• 别名: 4-{[{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.07048473
• LogD (pH = 7.4): 0.64243716
• Log P: 0.6661572
• 摩尔折射率: 83.3731 cm^3
• 极化性: 30.870155 Å^3
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.91
• LOG S: -1.31
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 7