7-methyl-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-indole

• ChemBase编号: 414158
• 分子式: C13H14N4
• 平均质量: 226.27706
• 单一同位素质量: 226.12184647
• SMILES: [nH]1c2c(c(c1)CCn1cnnc1)cccc2C
• Canonical SMILES: Cc1cccc2c1[nH]cc2CCn1cnnc1
• InChI: InChI=1S/C13H14N4/c1-10-3-2-4-12-11(7-14-13(10)12)5-6-17-8-15-16-9-17/h2-4,7-9,14H,5-6H2,1H3
• InChIKey: PBARHNDKHCMXLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-indole
• IUPAC传统名: 7-methyl-3-[2-(1,2,4-triazol-4-yl)ethyl]-1H-indole
• 别名: 7-methyl-3-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 17.427048
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7430418
• LogD (pH = 7.4): 1.7433144
• Log P: 1.743318
• 摩尔折射率: 69.621 cm^3
• 极化性: 26.36705 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.01
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3