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

• ChemBase编号: 497043
• 分子式: C16H19F3N6O2
• 平均质量: 384.3562696
• 单一同位素质量: 384.15215854
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NC(C(F)(F)F)c1cccnc1)CC
• InChI: InChI=1S/C16H19F3N6O2/c1-3-24(4-2)13(26)10-25-9-12(22-23-25)15(27)21-14(16(17,18)19)11-6-5-7-20-8-11/h5-9,14H,3-4,10H2,1-2H3,(H,21,27)
• InChIKey: OGBMOZVRTOLOMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.630869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77301717
• LogD (pH = 7.4): 0.83320796
• Log P: 0.83406943
• 摩尔折射率: 101.6949 cm^3
• 极化性: 33.231255 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.7
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5