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

• ChemBase编号: 718893
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: n1c(c(n(c1)CCn1nnc(c1)C)CCn1nc(cc1C)C)c1ccccc1
• Canonical SMILES: Cc1nnn(c1)CCn1cnc(c1CCn1nc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C21H25N7/c1-16-13-18(3)28(24-16)10-9-20-21(19-7-5-4-6-8-19)22-15-26(20)11-12-27-14-17(2)23-25-27/h4-8,13-15H,9-12H2,1-3H3
• InChIKey: UYLOXGDCTGPMNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-4-methyl-1H-1,2,3-triazole
• IUPAC传统名: 1-(2-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}ethyl)-4-methyl-1,2,3-triazole
• 别名: 1-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 2.0135043
• LogD (pH = 7.4): 2.5376172
• Log P: 2.5548284
• 摩尔折射率: 132.6147 cm^3
• 极化性: 42.35784 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.83
• LOG S: -3.5
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 7