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

• ChemBase编号: 783040
• 分子式: C22H18N6O
• 平均质量: 382.41792
• 单一同位素质量: 382.15420923
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)Cc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C22H18N6O/c1-14-11-18(25-24-14)21-20(15-7-3-2-4-8-15)23-13-28(21)12-19-16-9-5-6-10-17(16)22(29)27-26-19/h2-11,13H,12H2,1H3,(H,24,25)(H,27,29)
• InChIKey: ZRPPRUXAQOZHRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.02467
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4519868
• LogD (pH = 7.4): 2.568816
• Log P: 2.5706725
• 摩尔折射率: 111.281 cm^3
• 极化性: 43.72343 Å^3
• 极化表面积: 87.96 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: 2
• Log P: 2.7
• LOG S: -4.3
• 极化表面积: 92.25 Å^2
• 可自由旋转的化学键: 4