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

• ChemBase编号: 664188
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1c(nn(c1CCC1OCCC1)CCc1ccccc1)c1ccncc1
• Canonical SMILES: c1ccc(cc1)CCn1nc(nc1CCC1CCCO1)c1ccncc1
• InChI: InChI=1S/C21H24N4O/c1-2-5-17(6-3-1)12-15-25-20(9-8-19-7-4-16-26-19)23-21(24-25)18-10-13-22-14-11-18/h1-3,5-6,10-11,13-14,19H,4,7-9,12,15-16H2
• InChIKey: RLQVNCNZRIDBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[2-(oxolan-2-yl)ethyl]-1-(2-phenylethyl)-1H-1,2,4-triazol-3-yl}pyridine
• IUPAC传统名: 4-{5-[2-(oxolan-2-yl)ethyl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl}pyridine
• 别名: 4-{1-(2-phenylethyl)-5-[2-(tetrahydrofuran-2-yl)ethyl]-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): 3.6728766
• LogD (pH = 7.4): 3.67415
• Log P: 3.6741664
• 摩尔折射率: 124.317 cm^3
• 极化性: 39.693867 Å^3
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.41
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 7