(4-phenylbutan-2-yl)({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine

• ChemBase编号: 558265
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1c(n[nH]c1CCNC(CCc1ccccc1)C)c1cnccc1
• Canonical SMILES: CC(CCc1ccccc1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H23N5/c1-15(9-10-16-6-3-2-4-7-16)21-13-11-18-22-19(24-23-18)17-8-5-12-20-14-17/h2-8,12,14-15,21H,9-11,13H2,1H3,(H,22,23,24)
• InChIKey: DCWSJVRKSDOCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-phenylbutan-2-yl)({2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl})amine
• IUPAC传统名: (4-phenylbutan-2-yl)({2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl})amine
• 别名: (1-methyl-3-phenylpropyl)[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]amine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -2.62
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 2
• LogD (pH = 5.5): 0.1290609
• LogD (pH = 7.4): 0.9657694
• Log P: 2.4759622
• 摩尔折射率: 107.8355 cm^3
• 极化性: 37.678513 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 9.119106
• 质子受体: 4