N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase编号: 667895
• 分子式: C26H27N5O
• 平均质量: 425.52548
• 单一同位素质量: 425.22156051
• SMILES: n1(c2c(C(NC(=O)c3c(c4ncc[nH]4)cccc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C26H27N5O/c1-17-8-4-7-11-22(17)31-23-15-26(2,3)14-21(20(23)16-29-31)30-25(32)19-10-6-5-9-18(19)24-27-12-13-28-24/h4-13,16,21H,14-15H2,1-3H3,(H,27,28)(H,30,32)
• InChIKey: PFKZDYHWNWAXDG-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]-2-(1H-imidazol-2-yl)benzamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-2-(1H-imidazol-2-yl)benzamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(1H-imidazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.35513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0513587
• LogD (pH = 7.4): 4.598551
• Log P: 4.6175284
• 摩尔折射率: 137.342 cm^3
• 极化性: 48.940792 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.78
• LOG S: -7.49
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4