N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 326357
• 分子式: C27H24N6O2S
• 平均质量: 496.58346
• 单一同位素质量: 496.16814504
• SMILES: n1(c(nnc1CNC(=O)Cn1nc(c2c(c1=O)cccc2)c1ccccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C27H24N6O2S/c1-18-10-6-9-15-22(18)33-23(29-30-27(33)36-2)16-28-24(34)17-32-26(35)21-14-8-7-13-20(21)25(31-32)19-11-4-3-5-12-19/h3-15H,16-17H2,1-2H3,(H,28,34)
• InChIKey: HFVRFRJHUDUDRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-oxo-4-phenyl-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{[4-(2-methylphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
• 别名: N-{[4-(2-methylphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-(1-oxo-4-phenyl-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.69158
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2813582
• LogD (pH = 7.4): 4.281371
• Log P: 4.2813735
• 摩尔折射率: 153.2468 cm^3
• 极化性: 53.772953 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -7.58
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 6