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

• ChemBase编号: 366631
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: n1c(n(nc1c1ccncc1)CCc1ccccc1)C(OC)C
• Canonical SMILES: COC(c1nc(nn1CCc1ccccc1)c1ccncc1)C
• InChI: InChI=1S/C18H20N4O/c1-14(23-2)18-20-17(16-8-11-19-12-9-16)21-22(18)13-10-15-6-4-3-5-7-15/h3-9,11-12,14H,10,13H2,1-2H3
• InChIKey: CIYLZKYBOZMJON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2966776
• LogD (pH = 7.4): 3.297784
• Log P: 3.2977984
• 摩尔折射率: 112.1453 cm^3
• 极化性: 34.97333 Å^3
• 极化表面积: 52.83 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: 2.95
• LOG S: -3.97
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 6