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

• ChemBase编号: 847122
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: n1c(cnn1C)NC(=O)Cn1c2c(cc1)cc(c1c(ccc(c1)F)OC)cc2
• Canonical SMILES: COc1ccc(cc1c1ccc2c(c1)ccn2CC(=O)Nc1cnn(n1)C)F
• InChI: InChI=1S/C20H18FN5O2/c1-25-22-11-19(24-25)23-20(27)12-26-8-7-14-9-13(3-5-17(14)26)16-10-15(21)4-6-18(16)28-2/h3-11H,12H2,1-2H3,(H,23,24,27)
• InChIKey: LPSWOWBXBHJNSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.846806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1868405
• LogD (pH = 7.4): 3.186695
• Log P: 3.1868427
• 摩尔折射率: 116.3644 cm^3
• 极化性: 40.798023 Å^3
• 极化表面积: 73.97 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: 1
• Log P: 3.12
• LOG S: -4.63
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5