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

• ChemBase编号: 513052
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: n1c(cnn1C)NC(=O)Cn1c2c(cc1)cc(c1cc(C#N)ccc1)cc2
• Canonical SMILES: N#Cc1cccc(c1)c1ccc2c(c1)ccn2CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C20H16N6O/c1-25-22-12-19(24-25)23-20(27)13-26-8-7-17-10-16(5-6-18(17)26)15-4-2-3-14(9-15)11-21/h2-10,12H,13H2,1H3,(H,23,24,27)
• InChIKey: YPFVJSFXFZHVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3-cyanophenyl)-1H-indol-1-yl]-N-(2-methyl-2H-1,2,3-triazol-4-yl)acetamide
• IUPAC传统名: 2-[5-(3-cyanophenyl)indol-1-yl]-N-(2-methyl-1,2,3-triazol-4-yl)acetamide
• 别名: 2-[5-(3-cyanophenyl)-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): 3.0579062
• LogD (pH = 7.4): 3.0577607
• Log P: 3.057908
• 摩尔折射率: 115.4064 cm^3
• 极化性: 40.482685 Å^3
• 极化表面积: 88.53 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: 2.91
• LOG S: -4.55
• 极化表面积: 88.53 Å^2
• 可自由旋转的化学键: 4