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

• ChemBase编号: 498205
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: n1(c(nc(n1)CCc1ccccc1)C1COCC1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1C1CCOC1)CCc1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-15-13-18(9-11-21-15)24-20(17-10-12-25-14-17)22-19(23-24)8-7-16-5-3-2-4-6-16/h2-6,9,11,13,17H,7-8,10,12,14H2,1H3
• InChIKey: VMVWQLPJPHVRAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[5-(oxolan-3-yl)-3-(2-phenylethyl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-methyl-4-[5-(oxolan-3-yl)-3-(2-phenylethyl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-methyl-4-[3-(2-phenylethyl)-5-(tetrahydrofuran-3-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): 1.7760776
• LogD (pH = 7.4): 2.5380561
• Log P: 3.2680051
• 摩尔折射率: 98.4121 cm^3
• 极化性: 37.762325 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: 2.77
• LOG S: -4.0
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5