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

• ChemBase编号: 746725
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NC(C1CC1)C
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1)NC(C1CC1)C
• InChI: InChI=1S/C19H19ClN4O3/c1-12(13-4-5-13)21-17(25)11-23-18(16-3-2-10-27-16)22-24(19(23)26)15-8-6-14(20)7-9-15/h2-3,6-10,12-13H,4-5,11H2,1H3,(H,21,25)
• InChIKey: UGQXFNXOKMFRJF-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-(1-cyclopropylethyl)acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]-N-(1-cyclopropylethyl)acetamide
• 别名: 2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(1-cyclopropylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.01051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.155787
• LogD (pH = 7.4): 3.155787
• Log P: 3.155787
• 摩尔折射率: 99.7671 cm^3
• 极化性: 38.097176 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -3.07
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 6