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

• ChemBase编号: 690882
• 分子式: C23H21F2N3O3
• 平均质量: 425.4279464
• 单一同位素质量: 425.15509799
• SMILES: n1(c2c(cn1)C(NC(=O)c1oc(C#CC(O)(C)C)cc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C23H21F2N3O3/c1-23(2,30)9-8-17-6-7-21(31-17)22(29)27-19-4-3-5-20-18(19)13-26-28(20)16-11-14(24)10-15(25)12-16/h6-7,10-13,19,30H,3-5H2,1-2H3,(H,27,29)
• InChIKey: HDJPEVBVIPLMDW-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]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• IUPAC传统名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-5-(3-hydroxy-3-methylbut-1-yn-1-yl)furan-2-carboxamide
• 别名: N-[1-(3,5-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-5-(3-hydroxy-3-methyl-1-butyn-1-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.468606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2799575
• LogD (pH = 7.4): 3.2800364
• Log P: 3.2800379
• 摩尔折射率: 109.4267 cm^3
• 极化性: 41.397667 Å^3
• 极化表面积: 80.29 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: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -7.78
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 5