3-amino-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 635968
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1c([nH]nc1N)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNC(=O)c1[nH]nc(n1)N
• InChI: InChI=1S/C15H18N6O2/c16-15-18-13(19-20-15)14(23)17-8-10-4-1-2-5-11(10)9-21-7-3-6-12(21)22/h1-2,4-5H,3,6-9H2,(H,17,23)(H3,16,18,19,20)
• InChIKey: HLFJSLGSONPPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-amino-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: 3-amino-N-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.9453263
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.010877905
• LogD (pH = 7.4): -0.093451925
• Log P: 0.012398668
• 摩尔折射率: 87.34 cm^3
• 极化性: 31.411406 Å^3
• 极化表面积: 117.0 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: 3
• Log P: -0.58
• LOG S: -2.31
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 5