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

• ChemBase编号: 398979
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1(c(=O)n(nc1c1occc1)c1c(OC)cccc1)CC(=O)NC1CC1
• Canonical SMILES: COc1ccccc1n1nc(n(c1=O)CC(=O)NC1CC1)c1ccco1
• InChI: InChI=1S/C18H18N4O4/c1-25-14-6-3-2-5-13(14)22-18(24)21(11-16(23)19-12-8-9-12)17(20-22)15-7-4-10-26-15/h2-7,10,12H,8-9,11H2,1H3,(H,19,23)
• InChIKey: GWDYAHDUHMJRJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403512
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6624833
• LogD (pH = 7.4): 1.6624832
• Log P: 1.6624833
• 摩尔折射率: 92.2759 cm^3
• 极化性: 35.06487 Å^3
• 极化表面积: 87.38 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: 5
• 质子供体: 1
• Log P: -1.18
• LOG S: -2.09
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6