2-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indole-3-carbonitrile

• ChemBase编号: 744655
• 分子式: C21H19N5
• 平均质量: 341.40906
• 单一同位素质量: 341.16404563
• SMILES: n1(c(c(c2c1cccc2)C#N)C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: N#Cc1c2ccccc2n(c1C)Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C21H19N5/c1-15-18(13-22)17-9-5-6-10-19(17)26(15)14-21-23-20(24-25-21)12-11-16-7-3-2-4-8-16/h2-10H,11-12,14H2,1H3,(H,23,24,25)
• InChIKey: LHFIFXGDIPFHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indole-3-carbonitrile
• IUPAC传统名: 2-methyl-1-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}indole-3-carbonitrile
• 别名: 2-methyl-1-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1H-indole-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.862368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.632791
• LogD (pH = 7.4): 4.63162
• Log P: 4.633076
• 摩尔折射率: 103.6609 cm^3
• 极化性: 39.56509 Å^3
• 极化表面积: 70.29 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: 3
• 质子供体: 1
• Log P: 4.36
• LOG S: -5.68
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 5