N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide

• ChemBase编号: 351714
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(nn(c(=O)c2c1cccc2)C)C(=O)NC1c2c(n(nc2)c2c(C)cccc2)CC(C1)(C)C
• Canonical SMILES: O=C(c1nn(C)c(=O)c2c1cccc2)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H27N5O2/c1-16-9-5-8-12-21(16)31-22-14-26(2,3)13-20(19(22)15-27-31)28-24(32)23-17-10-6-7-11-18(17)25(33)30(4)29-23/h5-12,15,20H,13-14H2,1-4H3,(H,28,32)
• InChIKey: SQZDORODAIXDKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydrophthalazine-1-carboxamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-methyl-4-oxophthalazine-1-carboxamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-methyl-4-oxo-3,4-dihydro-1-phthalazinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.946761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.098628
• LogD (pH = 7.4): 4.0987015
• Log P: 4.0987034
• 摩尔折射率: 128.6593 cm^3
• 极化性: 48.543774 Å^3
• 极化表面积: 79.59 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: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -7.62
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 3