2-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-1,2-dihydrophthalazin-1-one

• ChemBase编号: 782356
• 分子式: C19H14N6O2
• 平均质量: 358.35346
• 单一同位素质量: 358.11782372
• SMILES: n1(nc(c2c(c1=O)cccc2)C)Cc1nc(c2nc3n(c2)cccc3)no1
• Canonical SMILES: Cc1nn(Cc2onc(n2)c2nc3n(c2)cccc3)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H14N6O2/c1-12-13-6-2-3-7-14(13)19(26)25(22-12)11-17-21-18(23-27-17)15-10-24-9-5-4-8-16(24)20-15/h2-10H,11H2,1H3
• InChIKey: XEVQNBZJARCPHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 2-[(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)methyl]-4-methylphthalazin-1-one
• 别名: 2-[(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-4-methyl-1(2H)-phthalazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4854083
• LogD (pH = 7.4): 2.5339568
• Log P: 2.5346138
• 摩尔折射率: 110.3662 cm^3
• 极化性: 36.644722 Å^3
• 极化表面积: 88.89 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.71
• 极化表面积: 91.11 Å^2
• 可自由旋转的化学键: 3