3-[(3-amino-1H-1,2,4-triazol-5-yl)formamido]-N-(4-methylphenyl)propanamide

• ChemBase编号: 779423
• 分子式: C13H16N6O2
• 平均质量: 288.30514
• 单一同位素质量: 288.13347378
• SMILES: n1c([nH]nc1N)C(=O)NCCC(=O)Nc1ccc(cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CCNC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C13H16N6O2/c1-8-2-4-9(5-3-8)16-10(20)6-7-15-12(21)11-17-13(14)19-18-11/h2-5H,6-7H2,1H3,(H,15,21)(H,16,20)(H3,14,17,18,19)
• InChIKey: RGXQASGRDOVJGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-amino-1H-1,2,4-triazol-5-yl)formamido]-N-(4-methylphenyl)propanamide
• IUPAC传统名: 3-[(5-amino-2H-1,2,4-triazol-3-yl)formamido]-N-(4-methylphenyl)propanamide
• 别名: 3-amino-N-{3-[(4-methylphenyl)amino]-3-oxopropyl}-1H-1,2,4-triazole-5-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.9652333
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.55389786
• LogD (pH = 7.4): 0.45370135
• Log P: 0.55535084
• 摩尔折射率: 81.1207 cm^3
• 极化性: 28.387999 Å^3
• 极化表面积: 125.79 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: 4
• 质子供体: 4
• Log P: 0.08
• LOG S: -2.68
• 极化表面积: 125.79 Å^2
• 可自由旋转的化学键: 5