1-[2-(morpholin-4-yl)ethyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 685415
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCc1scnc1c1ccccc1
• InChI: InChI=1S/C19H22N6O2S/c26-19(16-13-25(23-22-16)7-6-24-8-10-27-11-9-24)20-12-17-18(21-14-28-17)15-4-2-1-3-5-15/h1-5,13-14H,6-12H2,(H,20,26)
• InChIKey: LLVKLYJUDSEHAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.496373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88542604
• LogD (pH = 7.4): 1.7885787
• Log P: 1.8293217
• 摩尔折射率: 118.3844 cm^3
• 极化性: 41.732876 Å^3
• 极化表面积: 85.17 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: 0.95
• LOG S: -3.94
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7