N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(1H-imidazol-1-yl)benzamide

• ChemBase编号: 750321
• 分子式: C25H25N5O
• 平均质量: 411.4989
• 单一同位素质量: 411.20591045
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1ccc(n2cncc2)cc1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C25H25N5O/c1-25(2)14-22(21-16-27-30(23(21)15-25)20-6-4-3-5-7-20)28-24(31)18-8-10-19(11-9-18)29-13-12-26-17-29/h3-13,16-17,22H,14-15H2,1-2H3,(H,28,31)
• InChIKey: ZRJQTCMNUMSSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(1H-imidazol-1-yl)benzamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-(imidazol-1-yl)benzamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(1H-imidazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.188163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.485557
• LogD (pH = 7.4): 3.9284213
• Log P: 3.960971
• 摩尔折射率: 132.1928 cm^3
• 极化性: 47.177128 Å^3
• 极化表面积: 64.74 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: 5
• 质子供体: 1
• Log P: 4.62
• LOG S: -7.43
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4