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

• ChemBase编号: 366544
• 分子式: C20H17N5
• 平均质量: 327.38248
• 单一同位素质量: 327.14839557
• SMILES: n1(c(c(c2c1cccc2)C#N)C)Cc1nc(n[nH]1)Cc1ccccc1
• Canonical SMILES: N#Cc1c2ccccc2n(c1C)Cc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H17N5/c1-14-17(12-21)16-9-5-6-10-18(16)25(14)13-20-22-19(23-24-20)11-15-7-3-2-4-8-15/h2-10H,11,13H2,1H3,(H,22,23,24)
• InChIKey: VLUNLLIGVSRTPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.086618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.212526
• LogD (pH = 7.4): 4.2042403
• Log P: 4.212837
• 摩尔折射率: 99.0599 cm^3
• 极化性: 37.795486 Å^3
• 极化表面积: 70.29 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: 3.98
• LOG S: -5.25
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 4