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

• ChemBase编号: 632606
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: n1(c(nc(n1)c1ccccc1)C1COCC1)c1c(cncc1)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1C1CCOC1)c1ccccc1
• InChI: InChI=1S/C18H18N4O/c1-13-11-19-9-7-16(13)22-18(15-8-10-23-12-15)20-17(21-22)14-5-3-2-4-6-14/h2-7,9,11,15H,8,10,12H2,1H3
• InChIKey: JOHRWCUPMYAOFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[5-(oxolan-3-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-methyl-4-[5-(oxolan-3-yl)-3-phenyl-1,2,4-triazol-1-yl]pyridine
• 别名: 3-methyl-4-[3-phenyl-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): 2.189655
• LogD (pH = 7.4): 2.7217946
• Log P: 3.184067
• 摩尔折射率: 100.3256 cm^3
• 极化性: 34.922657 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.67
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3