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

• ChemBase编号: 857444
• 分子式: C25H24FN3O2
• 平均质量: 417.4753632
• 单一同位素质量: 417.18525524
• SMILES: n1(c2c(cn1)C(NC(=O)c1ccc(C#CC(O)(C)C)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)C#CC(O)(C)C)NC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C25H24FN3O2/c1-25(2,31)15-14-17-10-12-18(13-11-17)24(30)28-21-7-5-9-22-19(21)16-27-29(22)23-8-4-3-6-20(23)26/h3-4,6,8,10-13,16,21,31H,5,7,9H2,1-2H3,(H,28,30)
• InChIKey: MXUJQATVMGBYSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-fluorophenyl)-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-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• 别名: N-[1-(2-fluorophenyl)-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: 13.68516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.157012
• LogD (pH = 7.4): 4.157087
• Log P: 4.1570883
• 摩尔折射率: 116.9419 cm^3
• 极化性: 44.761967 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: 3.49
• LOG S: -7.88
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5