3-cyano-5-fluoro-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]benzamide

• ChemBase编号: 465028
• 分子式: C19H17FN4O2
• 平均质量: 352.3622832
• 单一同位素质量: 352.13355402
• SMILES: c1(nn(c2c1c(OC(C)C)ccc2)C)NC(=O)c1cc(C#N)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)Nc1nn(c2c1c(ccc2)OC(C)C)C
• InChI: InChI=1S/C19H17FN4O2/c1-11(2)26-16-6-4-5-15-17(16)18(23-24(15)3)22-19(25)13-7-12(10-21)8-14(20)9-13/h4-9,11H,1-3H3,(H,22,23,25)
• InChIKey: WEPVMNTUDZMKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyano-5-fluoro-N-[1-methyl-4-(propan-2-yloxy)-1H-indazol-3-yl]benzamide
• IUPAC传统名: 3-cyano-5-fluoro-N-(4-isopropoxy-1-methylindazol-3-yl)benzamide
• 别名: 3-cyano-5-fluoro-N-(4-isopropoxy-1-methyl-1H-indazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.862786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7208314
• LogD (pH = 7.4): 3.7206938
• Log P: 3.720836
• 摩尔折射率: 108.7047 cm^3
• 极化性: 36.703644 Å^3
• 极化表面积: 79.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.96
• 极化表面积: 79.94 Å^2
• 可自由旋转的化学键: 4