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

• ChemBase编号: 741570
• 分子式: C22H21N7
• 平均质量: 383.44904
• 单一同位素质量: 383.18584371
• SMILES: c1(c2c(ncn2CCc2ncnn2C)c2ccccc2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1ncnc1CCn1cnc(c1c1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C22H21N7/c1-27-18-11-7-6-10-17(18)26-22(27)21-20(16-8-4-3-5-9-16)24-15-29(21)13-12-19-23-14-25-28(19)2/h3-11,14-15H,12-13H2,1-2H3
• InChIKey: PRFZSUMSLJSSGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2612925
• LogD (pH = 7.4): 3.3411028
• Log P: 3.3422258
• 摩尔折射率: 134.1765 cm^3
• 极化性: 45.310738 Å^3
• 极化表面积: 66.35 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: 0
• Log P: 2.77
• LOG S: -4.36
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5