N-[2-(5-cyano-2-methyl-1H-indol-3-yl)ethyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 488345
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: [nH]1c(c(c2c1ccc(C#N)c2)CCNC(=O)c1ccc(n2cnnc2)cc1)C
• Canonical SMILES: N#Cc1ccc2c(c1)c(CCNC(=O)c1ccc(cc1)n1cnnc1)c([nH]2)C
• InChI: InChI=1S/C21H18N6O/c1-14-18(19-10-15(11-22)2-7-20(19)26-14)8-9-23-21(28)16-3-5-17(6-4-16)27-12-24-25-13-27/h2-7,10,12-13,26H,8-9H2,1H3,(H,23,28)
• InChIKey: BOOPIILDBKVTCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.33572
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0176926
• LogD (pH = 7.4): 2.017827
• Log P: 2.017829
• 摩尔折射率: 119.5231 cm^3
• 极化性: 41.445316 Å^3
• 极化表面积: 99.39 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: 2
• Log P: 1.91
• LOG S: -3.8
• 极化表面积: 99.39 Å^2
• 可自由旋转的化学键: 5