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

• ChemBase编号: 768919
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(c2nc3c([nH]2)cccc3)c(nc(n1)C1COCC1)C1CC1
• Canonical SMILES: C1OCC(C1)c1nn(c(n1)C1CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N5O/c1-2-4-13-12(3-1)17-16(18-13)21-15(10-5-6-10)19-14(20-21)11-7-8-22-9-11/h1-4,10-11H,5-9H2,(H,17,18)
• InChIKey: JNYPDSORDJNJJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.183269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.759537
• LogD (pH = 7.4): 2.8035924
• Log P: 2.8041873
• 摩尔折射率: 82.4376 cm^3
• 极化性: 32.12649 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 1.57
• LOG S: -2.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3