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

• ChemBase编号: 820214
• 分子式: C27H29N3O2
• 平均质量: 427.53806
• 单一同位素质量: 427.22597718
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(C#CC(O)(C)C)cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C27H29N3O2/c1-18-14-19(2)16-22(15-18)30-25-7-5-6-24(23(25)17-28-30)29-26(31)21-10-8-20(9-11-21)12-13-27(3,4)32/h8-11,14-17,24,32H,5-7H2,1-4H3,(H,29,31)
• InChIKey: YTFLHJYTTPVORF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[1-(3,5-dimethylphenyl)-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: 13.685177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.041148
• LogD (pH = 7.4): 5.041228
• Log P: 5.0412292
• 摩尔折射率: 126.8079 cm^3
• 极化性: 48.64292 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: 4.14
• LOG S: -8.72
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5