4-oxo-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide

• ChemBase编号: 785806
• 分子式: C13H14N4O3
• 平均质量: 274.27526
• 单一同位素质量: 274.10659033
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)CCC(=O)c1ccccc1
• Canonical SMILES: O=C(NCc1n[nH]c(=O)[nH]1)CCC(=O)c1ccccc1
• InChI: InChI=1S/C13H14N4O3/c18-10(9-4-2-1-3-5-9)6-7-12(19)14-8-11-15-13(20)17-16-11/h1-5H,6-8H2,(H,14,19)(H2,15,16,17,20)
• InChIKey: SFRTXWPFDLDWJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4137945
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.08652938
• LogD (pH = 7.4): -0.12304485
• Log P: -0.08603986
• 摩尔折射率: 70.6795 cm^3
• 极化性: 26.893661 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.99
• LOG S: -1.67
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 6