2-[3-(2-methylpropyl)-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 753165
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(c(nc(n1)CC(C)C)CCc1cnccc1)c1ncccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)CCc1cccnc1)C
• InChI: InChI=1S/C18H21N5/c1-14(2)12-16-21-18(9-8-15-6-5-10-19-13-15)23(22-16)17-7-3-4-11-20-17/h3-7,10-11,13-14H,8-9,12H2,1-2H3
• InChIKey: PDBNADPCOVROQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpropyl)-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-(2-methylpropyl)-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-1-yl]pyridine
• 别名: 2-[3-isobutyl-5-(2-pyridin-3-ylethyl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5386913
• LogD (pH = 7.4): 3.8019638
• Log P: 3.8070726
• 摩尔折射率: 91.758 cm^3
• 极化性: 34.465504 Å^3
• 极化表面积: 56.49 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: 2.75
• LOG S: -2.49
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 6