2-methyl-5-{[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 574320
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(n[nH]c1Cc1cc2nc([nH]c2cc1)C)C1COCC1
• Canonical SMILES: Cc1[nH]c2c(n1)cc(cc2)Cc1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C15H17N5O/c1-9-16-12-3-2-10(6-13(12)17-9)7-14-18-15(20-19-14)11-4-5-21-8-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,17)(H,18,19,20)
• InChIKey: IEVRGPWMSOKTMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-{[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]methyl}-1H-1,3-benzodiazole
• 别名: 2-methyl-5-{[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 9.137609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.948641
• LogD (pH = 7.4): 1.6885372
• Log P: 1.7281297
• 摩尔折射率: 80.0534 cm^3
• 极化性: 30.931103 Å^3
• 极化表面积: 79.48 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: 2
• Log P: 0.43
• LOG S: -1.63
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3