4-benzyl-2-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one

• ChemBase编号: 609676
• 分子式: C23H18N6O
• 平均质量: 394.42862
• 单一同位素质量: 394.15420923
• SMILES: n1(nc(c2c(c1=O)cccc2)Cc1ccccc1)Cc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=c1n(Cc2[nH]nc(n2)c2cccnc2)nc(c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H18N6O/c30-23-19-11-5-4-10-18(19)20(13-16-7-2-1-3-8-16)28-29(23)15-21-25-22(27-26-21)17-9-6-12-24-14-17/h1-12,14H,13,15H2,(H,25,26,27)
• InChIKey: YAXOKWBKWYCAGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-2-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-benzyl-2-{[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]methyl}phthalazin-1-one
• 别名: 4-benzyl-2-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 8.751581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5884147
• LogD (pH = 7.4): 3.5770397
• Log P: 3.5954947
• 摩尔折射率: 125.6702 cm^3
• 极化性: 43.162598 Å^3
• 极化表面积: 87.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.43
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5