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

• ChemBase编号: 392467
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(nc([nH]n1)C)C(NC(=O)Cc1cn(c2c1cccc2)C)C
• Canonical SMILES: O=C(Cc1cn(c2c1cccc2)C)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C16H19N5O/c1-10(16-18-11(2)19-20-16)17-15(22)8-12-9-21(3)14-7-5-4-6-13(12)14/h4-7,9-10H,8H2,1-3H3,(H,17,22)(H,18,19,20)
• InChIKey: DPXSJBXUOWEFNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.027067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.01041
• LogD (pH = 7.4): 2.0009787
• Log P: 2.010825
• 摩尔折射率: 85.9871 cm^3
• 极化性: 33.142036 Å^3
• 极化表面积: 75.6 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: 0.75
• LOG S: -2.01
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4