N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-hydroxybutanamide

• ChemBase编号: 741180
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: c1(nn(c2c1c(N1CCOCC1)ccc2)c1ccc(cc1)F)NC(=O)C(O)CC
• Canonical SMILES: CCC(C(=O)Nc1nn(c2c1c(ccc2)N1CCOCC1)c1ccc(cc1)F)O
• InChI: InChI=1S/C21H23FN4O3/c1-2-18(27)21(28)23-20-19-16(25-10-12-29-13-11-25)4-3-5-17(19)26(24-20)15-8-6-14(22)7-9-15/h3-9,18,27H,2,10-13H2,1H3,(H,23,24,28)
• InChIKey: FGHHDJASLYFNFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)-1H-indazol-3-yl]-2-hydroxybutanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-(morpholin-4-yl)indazol-3-yl]-2-hydroxybutanamide
• 别名: N-[1-(4-fluorophenyl)-4-morpholin-4-yl-1H-indazol-3-yl]-2-hydroxybutanamide

理论计算性质

JChem

• Acid pKa: 10.938905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.2163877
• LogD (pH = 7.4): 3.2162747
• Log P: 3.216394
• 摩尔折射率: 110.3635 cm^3
• 极化性: 42.21436 Å^3
• 极化表面积: 79.62 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: 2.56
• LOG S: -4.29
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5