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

• ChemBase编号: 785075
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(cnc1c1ccccc1)Cc1nnc([nH]1)C)CC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(Cc1n(cnc1c1ccccc1)Cc1nnc([nH]1)C)C
• InChI: InChI=1S/C21H23N5O/c1-14(19-10-9-15(2)27-19)11-18-21(17-7-5-4-6-8-17)22-13-26(18)12-20-23-16(3)24-25-20/h4-10,13-14H,11-12H2,1-3H3,(H,23,24,25)
• InChIKey: KDPWDHRHOWLWCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.032968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1703606
• LogD (pH = 7.4): 2.7040734
• Log P: 2.7226398
• 摩尔折射率: 106.7609 cm^3
• 极化性: 40.741875 Å^3
• 极化表面积: 72.53 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 72.53 Å^2