[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 465289
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(ncnn1CC)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CCn1ncnc1CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C16H19N5/c1-3-21-16(18-12-19-21)11-20(2)10-14-6-4-5-13-9-17-8-7-15(13)14/h4-9,12H,3,10-11H2,1-2H3
• InChIKey: OXAIABVOAZZSLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](isoquinolin-5-ylmethyl)methylamine
• 别名: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.31121808
• LogD (pH = 7.4): 1.5071888
• Log P: 1.5822349
• 摩尔折射率: 95.6597 cm^3
• 极化性: 33.137466 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -1.72
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5