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

• ChemBase编号: 493652
• 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)c1ccc(C#CC(O)(C)C)cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C25H23F2N3O2/c1-25(2,32)11-10-16-6-8-17(9-7-16)24(31)29-22-4-3-5-23-21(22)15-28-30(23)20-13-18(26)12-19(27)14-20/h6-9,12-15,22,32H,3-5H2,1-2H3,(H,29,31)
• InChIKey: YVZTWGJPRUEHLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-difluorophenyl)-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-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[1-(3,5-difluorophenyl)-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: 13.685176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.2997093
• LogD (pH = 7.4): 4.299789
• Log P: 4.2997904
• 摩尔折射率: 117.1583 cm^3
• 极化性: 44.444187 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: -8.36
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5