methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl][2-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 424337
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1n(cc(n1)CN(CCc1ncccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C17H19N5/c1-21(12-10-15-7-5-6-11-18-15)13-16-14-22(20-19-16)17-8-3-2-4-9-17/h2-9,11,14H,10,12-13H2,1H3
• InChIKey: MYNULZPCUCTWJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl][2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl][2-(pyridin-2-yl)ethyl]amine
• 别名: N-methyl-N-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.975807
• LogD (pH = 7.4): 2.3703759
• Log P: 2.5263424
• 摩尔折射率: 87.4301 cm^3
• 极化性: 34.058434 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -0.89
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6