1-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole

• ChemBase编号: 625095
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: n1c(c(n(c1)CCn1nnc(c1)C)C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: Cc1nnn(c1)CCn1cnc(c1C1CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-14-26(24-23-16)11-10-25-15-22-19(17-7-5-4-6-8-17)20(25)18-9-12-27-21(2,3)13-18/h4-8,14-15,18H,9-13H2,1-3H3
• InChIKey: ASUUFTIIEUTEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole
• IUPAC传统名: 1-{2-[5-(2,2-dimethyloxan-4-yl)-4-phenylimidazol-1-yl]ethyl}-4-methyl-1,2,3-triazole
• 别名: 1-{2-[5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methyl-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5107727
• LogD (pH = 7.4): 3.0358338
• Log P: 3.0532947
• 摩尔折射率: 117.3662 cm^3
• 极化性: 41.68495 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5