N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

• ChemBase编号: 4958
• 分子式: C26H23N3O
• 平均质量: 393.48032
• 单一同位素质量: 393.18411237
• SMILES: c12c(ccc(c2)c2cc(ccc2C)C(=O)NC2CC2)c(nnc1)c1ccccc1C
• Canonical SMILES: Cc1ccc(cc1c1ccc2c(c1)cnnc2c1ccccc1C)C(=O)NC1CC1
• InChI: InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
• InChIKey: GQXMJOSCBRZMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
• IUPAC传统名: N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
• 别名: N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

登记号

• PubChem SID: 99443778; 160968390
• PubChem CID: 24941253

理论计算性质

JChem

• Acid pKa: 15.398504
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0118318
• LogD (pH = 7.4): 5.012299
• Log P: 5.012305
• 摩尔折射率: 121.3837 cm^3
• 极化性: 49.31673 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.77
• LOG S: -5.76
• 溶解度: 6.86e-04 g/l

详细说明

DrugBank - DB07307

Drug information: experimental