2-(5-cyano-1H-indol-1-yl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 826974
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c1(c(cnn1C)c1ccccc1)NC(=O)Cn1c2c(cc1)cc(C#N)cc2
• Canonical SMILES: N#Cc1ccc2c(c1)ccn2CC(=O)Nc1n(C)ncc1c1ccccc1
• InChI: InChI=1S/C21H17N5O/c1-25-21(18(13-23-25)16-5-3-2-4-6-16)24-20(27)14-26-10-9-17-11-15(12-22)7-8-19(17)26/h2-11,13H,14H2,1H3,(H,24,27)
• InChIKey: VBSKYHDCIXDGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-cyano-1H-indol-1-yl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(5-cyanoindol-1-yl)-N-(2-methyl-4-phenylpyrazol-3-yl)acetamide
• 别名: 2-(5-cyano-1H-indol-1-yl)-N-(1-methyl-4-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.936844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.228406
• LogD (pH = 7.4): 3.22844
• Log P: 3.2284417
• 摩尔折射率: 115.4176 cm^3
• 极化性: 41.407906 Å^3
• 极化表面积: 75.64 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -4.0
• 极化表面积: 75.64 Å^2
• 可自由旋转的化学键: 4