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

• ChemBase编号: 522107
• 分子式: C28H31N3O2
• 平均质量: 441.56464
• 单一同位素质量: 441.24162725
• SMILES: c12c(n(nc2)c2ccc(cc2)C)CC(CC1NC(=O)c1cc(C#CC(O)(C)C)ccc1)(C)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C28H31N3O2/c1-19-9-11-22(12-10-19)31-25-17-27(2,3)16-24(23(25)18-29-31)30-26(32)21-8-6-7-20(15-21)13-14-28(4,5)33/h6-12,15,18,24,33H,16-17H2,1-5H3,(H,30,32)
• InChIKey: SSCIQLNLYCLGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[6,6-dimethyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.670391
• 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: 50.564556 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: -9.0
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5