N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide

• ChemBase编号: 568126
• 分子式: C22H21FN4O3
• 平均质量: 408.4255432
• 单一同位素质量: 408.15976877
• SMILES: n1n(c2c(c1NC(=O)Cc1onc(c1)C)c(OC(C)C)ccc2)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)OC(C)C)c1ccc(cc1)F)Cc1onc(c1)C
• InChI: InChI=1S/C22H21FN4O3/c1-13(2)29-19-6-4-5-18-21(19)22(24-20(28)12-17-11-14(3)26-30-17)25-27(18)16-9-7-15(23)8-10-16/h4-11,13H,12H2,1-3H3,(H,24,25,28)
• InChIKey: NZVMUESEXPKMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-fluorophenyl)-4-(propan-2-yloxy)-1H-indazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-4-isopropoxyindazol-3-yl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
• 别名: N-[1-(4-fluorophenyl)-4-isopropoxy-1H-indazol-3-yl]-2-(3-methylisoxazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.195801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9187734
• LogD (pH = 7.4): 3.918714
• Log P: 3.9187803
• 摩尔折射率: 112.4038 cm^3
• 极化性: 42.986916 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.22
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6