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

• ChemBase编号: 377472
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(nc(n1)CCc1ccccc1)C1CCOCC1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-16-15-19(9-12-22-16)25-21(18-10-13-26-14-11-18)23-20(24-25)8-7-17-5-3-2-4-6-17/h2-6,9,12,15,18H,7-8,10-11,13-14H2,1H3
• InChIKey: FSWRZDGLNCWSMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-(oxan-4-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-methyl-4-[5-(oxan-4-yl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-methyl-4-[3-(2-phenylethyl)-5-(tetrahydro-2H-pyran-4-yl)-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): 2.049371
• LogD (pH = 7.4): 2.8026502
• Log P: 3.5423045
• 摩尔折射率: 103.1671 cm^3
• 极化性: 39.60673 Å^3
• 极化表面积: 52.83 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: 3.15
• LOG S: -4.43
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5