N-(2-methylphenyl)-3-oxo-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide

• ChemBase编号: 699445
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(C(=O)N2CCN(C(=O)CC(=O)Nc3c(C)cccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H20N6O3/c1-12-4-2-3-5-13(12)20-14(24)10-15(25)22-6-8-23(9-7-22)17(26)16-18-11-19-21-16/h2-5,11H,6-10H2,1H3,(H,20,24)(H,18,19,21)
• InChIKey: QAOUCLVDZFCEBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylphenyl)-3-oxo-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
• IUPAC传统名: N-(2-methylphenyl)-3-oxo-3-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]propanamide
• 别名: N-(2-methylphenyl)-3-oxo-3-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 8.226193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5169783
• LogD (pH = 7.4): 0.45857605
• Log P: 0.5177786
• 摩尔折射率: 97.4361 cm^3
• 极化性: 35.121685 Å^3
• 极化表面积: 111.29 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: 5
• 质子供体: 2
• Log P: -0.22
• LOG S: -2.92
• 极化表面积: 111.29 Å^2
• 可自由旋转的化学键: 4