2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-methyl-N-(propan-2-yl)acetamide

• ChemBase编号: 436104
• 分子式: C18H19ClN4O3
• 平均质量: 374.82146
• 单一同位素质量: 374.11456817
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)N(C(C)C)C
• Canonical SMILES: Clc1ccc(cc1)n1nc(n(c1=O)CC(=O)N(C(C)C)C)c1ccco1
• InChI: InChI=1S/C18H19ClN4O3/c1-12(2)21(3)16(24)11-22-17(15-5-4-10-26-15)20-23(18(22)25)14-8-6-13(19)7-9-14/h4-10,12H,11H2,1-3H3
• InChIKey: NUKRRYCSXKIDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-methyl-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]-N-isopropyl-N-methylacetamide
• 别名: 2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-isopropyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.179182
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9556937
• LogD (pH = 7.4): 2.9556937
• Log P: 2.9556937
• 摩尔折射率: 97.4704 cm^3
• 极化性: 36.98094 Å^3
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.93
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 5