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

• ChemBase编号: 383843
• 分子式: C25H23F2N3O2
• 平均质量: 435.4658264
• 单一同位素质量: 435.17583343
• SMILES: n1(c2c(cn1)C(NC(=O)c1cc(C#CC(O)(C)C)ccc1)CCC2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc2c1CCCC2NC(=O)c1cccc(c1)C#CC(O)(C)C
• InChI: InChI=1S/C25H23F2N3O2/c1-25(2,32)12-11-16-5-3-6-17(13-16)24(31)29-21-7-4-8-22-19(21)15-28-30(22)23-10-9-18(26)14-20(23)27/h3,5-6,9-10,13-15,21,32H,4,7-8H2,1-2H3,(H,29,31)
• InChIKey: UVRLWEBLNNYRHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC传统名: N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[1-(2,4-difluorophenyl)-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: 13.670522
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.299714
• LogD (pH = 7.4): 4.299789
• Log P: 4.2997904
• 摩尔折射率: 117.1583 cm^3
• 极化性: 44.446915 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: 3.7
• LOG S: -8.25
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5