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

• ChemBase编号: 748816
• 分子式: C18H20N6O2S
• 平均质量: 384.4554
• 单一同位素质量: 384.13684491
• SMILES: c1(nnc([nH]c1=O)SCC)c1c(NC(=O)C(n2nccc2)CC)cccc1
• Canonical SMILES: CCSc1nnc(c(=O)[nH]1)c1ccccc1NC(=O)C(n1cccn1)CC
• InChI: InChI=1S/C18H20N6O2S/c1-3-14(24-11-7-10-19-24)16(25)20-13-9-6-5-8-12(13)15-17(26)21-18(23-22-15)27-4-2/h5-11,14H,3-4H2,1-2H3,(H,20,25)(H,21,23,26)
• InChIKey: RWDIODQGUZKQSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9070277
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7976892
• LogD (pH = 7.4): 2.696785
• Log P: 2.7992978
• 摩尔折射率: 117.1583 cm^3
• 极化性: 39.5387 Å^3
• 极化表面积: 100.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.38
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 7