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

• ChemBase编号: 433860
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NCc1ccc(cc1)N1CCCC1=O)CC
• InChI: InChI=1S/C20H26N6O3/c1-3-24(4-2)19(28)14-25-13-17(22-23-25)20(29)21-12-15-7-9-16(10-8-15)26-11-5-6-18(26)27/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,21,29)
• InChIKey: HJEZBWPAZFHOFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.688179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36565763
• LogD (pH = 7.4): 0.36563817
• Log P: 0.365658
• 摩尔折射率: 119.6057 cm^3
• 极化性: 40.682068 Å^3
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.08
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 6