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

• ChemBase编号: 585658
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(c(ncc1)C1CC(OCC1)(C)C)c1cc(c2nnc([nH]2)C)ccc1
• Canonical SMILES: Cc1nnc([nH]1)c1cccc(c1)n1ccnc1C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H23N5O/c1-13-21-17(23-22-13)14-5-4-6-16(11-14)24-9-8-20-18(24)15-7-10-25-19(2,3)12-15/h4-6,8-9,11,15H,7,10,12H2,1-3H3,(H,21,22,23)
• InChIKey: XIPNYCQZPUACPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.538177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1986343
• LogD (pH = 7.4): 1.9742286
• Log P: 2.0465457
• 摩尔折射率: 118.9681 cm^3
• 极化性: 38.15928 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: 1.82
• LOG S: -3.21
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3