2-{2-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 725593
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1nn(cc1C1CC(OCC1)(C)C)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: CC1(C)OCCC(C1)c1nnn(c1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5O/c1-18(2)11-13(8-10-24-18)16-12-23(22-21-16)9-7-17-19-14-5-3-4-6-15(14)20-17/h3-6,12-13H,7-11H2,1-2H3,(H,19,20)
• InChIKey: DLBIYHDSGWWLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2,2-dimethyloxan-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[4-(2,2-dimethyloxan-4-yl)-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• 别名: 2-{2-[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.400982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.006471
• LogD (pH = 7.4): 2.5736036
• Log P: 2.5906682
• 摩尔折射率: 103.2671 cm^3
• 极化性: 36.468155 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.67
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4