1-[2-(morpholin-4-yl)ethyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 824329
• 分子式: C16H19F3N6O2
• 平均质量: 384.3562696
• 单一同位素质量: 384.15215854
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H19F3N6O2/c17-16(18,19)14(12-2-1-3-20-10-12)21-15(26)13-11-25(23-22-13)5-4-24-6-8-27-9-7-24/h1-3,10-11,14H,4-9H2,(H,21,26)
• InChIKey: GZUSZNIJTPCMEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(morpholin-4-yl)ethyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[2-(morpholin-4-yl)ethyl]-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: 0.38
• LOG S: -2.56
• 极化表面积: 85.17 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.644996
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.20211838
• LogD (pH = 7.4): 0.7606922
• Log P: 0.8022048
• 摩尔折射率: 101.5911 cm^3
• 极化性: 33.412792 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 7