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

• ChemBase编号: 434021
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cn(nc2)C)nc2c(n1C)cccc2
• Canonical SMILES: Cn1ncc(c1)Cn1cnc(c1c1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C22H20N6/c1-26-13-16(12-24-26)14-28-15-23-20(17-8-4-3-5-9-17)21(28)22-25-18-10-6-7-11-19(18)27(22)2/h3-13,15H,14H2,1-2H3
• InChIKey: GTOXIDGOJDZHRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.642016
• LogD (pH = 7.4): 3.7175088
• Log P: 3.7185664
• 摩尔折射率: 130.976 cm^3
• 极化性: 44.46984 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.6
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4