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

• ChemBase编号: 526685
• 分子式: C15H18F3N5O3
• 平均质量: 373.3303296
• 单一同位素质量: 373.13617412
• SMILES: c1(nnn(c1)CC(=O)N(CC)CC)C(=O)NC(C(F)(F)F)c1occc1
• Canonical SMILES: CCN(C(=O)Cn1nnc(c1)C(=O)NC(C(F)(F)F)c1ccco1)CC
• InChI: InChI=1S/C15H18F3N5O3/c1-3-22(4-2)12(24)9-23-8-10(20-21-23)14(25)19-13(15(16,17)18)11-6-5-7-26-11/h5-8,13H,3-4,9H2,1-2H3,(H,19,25)
• InChIKey: WGQONMJDSWVHLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.528274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.111628
• LogD (pH = 7.4): 1.0844824
• Log P: 1.1119885
• 摩尔折射率: 96.2427 cm^3
• 极化性: 31.120708 Å^3
• 极化表面积: 93.26 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: 1.66
• LOG S: -3.67
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5