2-[3-(5-fluoro-2-methoxyphenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 559824
• 分子式: C19H17FN6O2
• 平均质量: 380.3756832
• 单一同位素质量: 380.13970203
• SMILES: n1n(c2c(c1c1c(ccc(c1)F)OC)cccc2)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: COc1ccc(cc1c1nn(c2c1cccc2)CC(=O)Nc1cnn(n1)C)F
• InChI: InChI=1S/C19H17FN6O2/c1-25-21-10-17(23-25)22-18(27)11-26-15-6-4-3-5-13(15)19(24-26)14-9-12(20)7-8-16(14)28-2/h3-10H,11H2,1-2H3,(H,22,23,27)
• InChIKey: CVHZDYBNXRTGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-fluoro-2-methoxyphenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[3-(5-fluoro-2-methoxyphenyl)indazol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[3-(5-fluoro-2-methoxyphenyl)-1H-indazol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.827432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6969857
• LogD (pH = 7.4): 2.6968386
• Log P: 2.6969929
• 摩尔折射率: 125.2403 cm^3
• 极化性: 39.92251 Å^3
• 极化表面积: 86.86 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: 1
• Log P: 2.6
• LOG S: -4.19
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 5