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

• ChemBase编号: 652581
• 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)CCc1c[nH]c2c1cccc2)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N5O/c1-10(16-19-11(2)20-21-16)18-15(22)8-7-12-9-17-14-6-4-3-5-13(12)14/h3-6,9-10,17H,7-8H2,1-2H3,(H,18,22)(H,19,20,21)
• InChIKey: LNDXNWGTQGCWOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.02708
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1950626
• LogD (pH = 7.4): 2.1856313
• Log P: 2.1954772
• 摩尔折射率: 85.6914 cm^3
• 极化性: 33.22439 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 0.79
• LOG S: -2.04
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 5