2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}benzonitrile

• ChemBase编号: 490414
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: n1n[nH]c(n1)c1cc(CN(Cc2c(C#N)cccc2)C)ccc1
• Canonical SMILES: N#Cc1ccccc1CN(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C17H16N6/c1-23(12-16-7-3-2-6-15(16)10-18)11-13-5-4-8-14(9-13)17-19-21-22-20-17/h2-9H,11-12H2,1H3,(H,19,20,21,22)
• InChIKey: RSNIFXPFQGNPQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}benzonitrile
• IUPAC传统名: 2-{[methyl({[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl})amino]methyl}benzonitrile
• 别名: 2-({methyl[3-(1H-tetrazol-5-yl)benzyl]amino}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 4.242418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.79029244
• LogD (pH = 7.4): 1.0390269
• Log P: 0.8229096
• 摩尔折射率: 102.2971 cm^3
• 极化性: 34.138397 Å^3
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.99
• 极化表面积: 81.49 Å^2
• 可自由旋转的化学键: 5