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

• ChemBase编号: 369707
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nn(c3c2cc(cc3)C)C)cn(nc1)C
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1cnc(c1c1cnn(c1)C)c1ccccc1)nn2C
• InChI: InChI=1S/C23H22N6/c1-16-9-10-21-19(11-16)20(26-28(21)3)14-29-15-24-22(17-7-5-4-6-8-17)23(29)18-12-25-27(2)13-18/h4-13,15H,14H2,1-3H3
• InChIKey: DGIFCOAPOUYOMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.747261
• LogD (pH = 7.4): 3.8708315
• Log P: 3.8727183
• 摩尔折射率: 136.9535 cm^3
• 极化性: 46.944412 Å^3
• 极化表面积: 53.46 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.1
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4