3-amino-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 677266
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(nc(n[nH]1)N)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C14H16N6O/c1-19(13(21)12-16-14(15)18-17-12)8-9-20-7-6-10-4-2-3-5-11(10)20/h2-7H,8-9H2,1H3,(H3,15,16,17,18)
• InChIKey: JVIJGNXLTDKEIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.8626566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2386285
• LogD (pH = 7.4): 1.11551
• Log P: 1.2404665
• 摩尔折射率: 81.9871 cm^3
• 极化性: 30.551151 Å^3
• 极化表面积: 92.83 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: 2
• Log P: 0.89
• LOG S: -2.03
• 极化表面积: 92.83 Å^2
• 可自由旋转的化学键: 4