N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 484352
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC(=O)c1ccc(C#CC(O)(C)C)cc1)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C27H29N3O2/c1-26(2)16-23(22-18-28-30(24(22)17-26)21-8-6-5-7-9-21)29-25(31)20-12-10-19(11-13-20)14-15-27(3,4)32/h5-13,18,23,32H,16-17H2,1-4H3,(H,29,31)
• InChIKey: VPXVYXOGINXQSL-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-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-(6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-yl)-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-(6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-yl)-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.691199
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6013765
• LogD (pH = 7.4): 4.6014514
• Log P: 4.6014524
• 摩尔折射率: 125.7492 cm^3
• 极化性: 48.800465 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -8.43
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5