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

• ChemBase编号: 818744
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)CNC(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C20H26N6O3/c27-19-2-1-7-26(19)17-5-3-16(4-6-17)14-21-20(28)18-15-25(23-22-18)9-8-24-10-12-29-13-11-24/h3-6,15H,1-2,7-14H2,(H,21,28)
• InChIKey: PJAXZSVNQYZRPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.703262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.610119
• LogD (pH = 7.4): 0.29305756
• Log P: 0.3337933
• 摩尔折射率: 119.5019 cm^3
• 极化性: 40.877132 Å^3
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.83
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 7