1-benzyl-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 590231
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(n(nc1C1COCC1)Cc1ccccc1)Cc1nc[nH]c1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)Cc1c[nH]cn1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-2-4-13(5-3-1)10-22-16(8-15-9-18-12-19-15)20-17(21-22)14-6-7-23-11-14/h1-5,9,12,14H,6-8,10-11H2,(H,18,19)
• InChIKey: QRPACENZIGCTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-benzyl-5-(1H-imidazol-4-ylmethyl)-3-(oxolan-3-yl)-1,2,4-triazole
• 别名: 1-benzyl-5-(1H-imidazol-4-ylmethyl)-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 13.604595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3049328
• LogD (pH = 7.4): 2.107069
• Log P: 2.1563938
• 摩尔折射率: 99.1136 cm^3
• 极化性: 33.031597 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 0.95
• LOG S: -2.27
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5