3-[(4S)-2,5-dioxoimidazolidin-4-yl]-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]propanamide

• ChemBase编号: 609938
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: N1C(=O)N[C@H](C1=O)CCC(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: O=C(CC[C@@H]1NC(=O)NC1=O)NCc1[nH]nc(n1)c1ccccc1
• InChI: InChI=1S/C15H16N6O3/c22-12(7-6-10-14(23)19-15(24)17-10)16-8-11-18-13(21-20-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,16,22)(H,18,20,21)(H2,17,19,23,24)/t10-/m0/s1
• InChIKey: LVHOYTBLUYHNII-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.040087
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.22975183
• LogD (pH = 7.4): 0.1436924
• Log P: 0.23097607
• 摩尔折射率: 95.2615 cm^3
• 极化性: 32.385784 Å^3
• 极化表面积: 128.87 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: 5
• 质子供体: 4
• Log P: -0.77
• LOG S: -2.25
• 极化表面积: 128.87 Å^2
• 可自由旋转的化学键: 6