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

• ChemBase编号: 617880
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1n(c2c(c1c1c(cc(cc1)C)F)cccc2)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1nc(c2c1cccc2)c1ccc(cc1F)C)Nc1cnn(n1)C
• InChI: InChI=1S/C19H17FN6O/c1-12-7-8-13(15(20)9-12)19-14-5-3-4-6-16(14)26(24-19)11-18(27)22-17-10-21-25(2)23-17/h3-10H,11H2,1-2H3,(H,22,23,27)
• InChIKey: FWBMGRPNOHOXPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.61
• LOG S: -4.94
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.3680785
• LogD (pH = 7.4): 3.3679311
• Log P: 3.3680854
• 摩尔折射率: 123.8183 cm^3
• 极化性: 39.16242 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.827432
• 质子受体: 4
• 质子供体: 1