4-(1-{imidazo[1,2-a]pyridin-2-ylmethyl}-1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 547859
• 分子式: C22H20N6O
• 平均质量: 384.4338
• 单一同位素质量: 384.16985929
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2nc3n(c2)cccc3)ccn1
• Canonical SMILES: Cc1n(C)n(c(=O)c1c1nccn1Cc1nc2n(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H20N6O/c1-16-20(22(29)28(25(16)2)18-8-4-3-5-9-18)21-23-11-13-27(21)15-17-14-26-12-7-6-10-19(26)24-17/h3-14H,15H2,1-2H3
• InChIKey: VQUVCOJSQXOQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{imidazo[1,2-a]pyridin-2-ylmethyl}-1H-imidazol-2-yl)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-(1-{imidazo[1,2-a]pyridin-2-ylmethyl}imidazol-2-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)-1H-imidazol-2-yl]-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3873342
• LogD (pH = 7.4): 1.9460462
• Log P: 1.9620591
• 摩尔折射率: 112.1664 cm^3
• 极化性: 41.68751 Å^3
• 极化表面积: 58.67 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: 1.36
• LOG S: -3.16
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4