N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase编号: 352542
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1n(c2c(c1CNC(=O)c1cc(C#CC(O)(C)C)ccc1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNC(=O)c1cccc(c1)C#CC(O)(C)C)nn2C
• InChI: InChI=1S/C22H23N3O2/c1-15-8-9-20-18(12-15)19(24-25(20)4)14-23-21(26)17-7-5-6-16(13-17)10-11-22(2,3)27/h5-9,12-13,27H,14H2,1-4H3,(H,23,26)
• InChIKey: JJRWYSNJRQGUFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[(1,5-dimethylindazol-3-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.651114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.217306
• LogD (pH = 7.4): 3.217312
• Log P: 3.2173123
• 摩尔折射率: 115.9006 cm^3
• 极化性: 41.15812 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.84
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5