N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 475197
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: n1(c2c(C(NC(=O)c3ccc(C#CC(O)(C)C)cc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccccc1C
• InChI: InChI=1S/C28H31N3O2/c1-19-8-6-7-9-24(19)31-25-17-27(2,3)16-23(22(25)18-29-31)30-26(32)21-12-10-20(11-13-21)14-15-28(4,5)33/h6-13,18,23,33H,16-17H2,1-5H3,(H,30,32)
• InChIKey: KOEVHAHDZMDVMK-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]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-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: 13.6933
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.114798
• LogD (pH = 7.4): 5.114873
• Log P: 5.114874
• 摩尔折射率: 130.7904 cm^3
• 极化性: 50.56581 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.68
• LOG S: -8.75
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5