3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}propanamide

• ChemBase编号: 329249
• 分子式: C19H22N6O2S
• 平均质量: 398.48198
• 单一同位素质量: 398.15249497
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)CCn2c(ncc2)CC)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)CCn1ccnc1CC
• InChI: InChI=1S/C19H22N6O2S/c1-3-15-20-10-12-25(15)11-9-16(26)21-14-8-6-5-7-13(14)17-18(27)22-19(24-23-17)28-4-2/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,21,26)(H,22,24,27)
• InChIKey: ZNSQMGMXVSWRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[3-(ethylsulfanyl)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{2-[3-(ethylsulfanyl)-5-oxo-4H-1,2,4-triazin-6-yl]phenyl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[3-(ethylthio)-5-oxo-4,5-dihydro-1,2,4-triazin-6-yl]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 7.988338
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4505117
• LogD (pH = 7.4): 2.146526
• Log P: 2.0926466
• 摩尔折射率: 110.8555 cm^3
• 极化性: 41.30491 Å^3
• 极化表面积: 100.74 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: 5
• 质子供体: 2
• Log P: 0.23
• LOG S: -3.61
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 8