2-[3-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 598253
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1(c(nc(n1)CCc1ccccc1)COc1cnccc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1nc(nc1COc1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-2-7-17(8-3-1)11-12-19-24-21(16-27-18-9-6-13-22-15-18)26(25-19)20-10-4-5-14-23-20/h1-10,13-15H,11-12,16H2
• InChIKey: UGACZXCJRLANNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]-1,2,4-triazol-1-yl]pyridine
• 别名: 2-{3-(2-phenylethyl)-5-[(pyridin-3-yloxy)methyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 摩尔折射率: 103.9436 cm^3
• 极化性: 39.28906 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.851227
• LogD (pH = 7.4): 3.9171472
• Log P: 3.9180722

Provided by Chembridge

• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -4.45