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

• ChemBase编号: 372217
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C20H28N6O3/c27-20(19-16-26(23-22-19)6-5-24-7-11-28-12-8-24)21-15-17-1-3-18(4-2-17)25-9-13-29-14-10-25/h1-4,16H,5-15H2,(H,21,27)
• InChIKey: PQGHRFJCXIOTFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.760316
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.04938049
• LogD (pH = 7.4): 0.8538236
• Log P: 0.8945573
• 摩尔折射率: 122.1308 cm^3
• 极化性: 41.505974 Å^3
• 极化表面积: 84.75 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: 0.63
• LOG S: -2.56
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 7