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

• ChemBase编号: 856624
• 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)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H19F3N6O2/c17-16(18,19)14(12-3-1-2-4-20-12)21-15(26)13-11-25(23-22-13)6-5-24-7-9-27-10-8-24/h1-4,11,14H,5-10H2,(H,21,26)
• InChIKey: OIJVQOJNMFMJEP-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-2-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-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-[2-(4-morpholinyl)ethyl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.743059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08429393
• LogD (pH = 7.4): 0.9772125
• Log P: 1.0358659
• 摩尔折射率: 101.144 cm^3
• 极化性: 33.413822 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: 0.38
• LOG S: -2.83
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6