N'-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide

• ChemBase编号: 845403
• 分子式: C17H17N5O3S
• 平均质量: 371.41358
• 单一同位素质量: 371.10521043
• SMILES: c1(Sc2c(NC(=O)C(=O)Nc3noc(c3)C)cccc2)c([nH]nc1C)C
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H17N5O3S/c1-9-8-14(22-25-9)19-17(24)16(23)18-12-6-4-5-7-13(12)26-15-10(2)20-21-11(15)3/h4-8H,1-3H3,(H,18,23)(H,20,21)(H,19,22,24)
• InChIKey: IINWJMHMXQOCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• IUPAC传统名: N'-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-N-(5-methyl-1,2-oxazol-3-yl)ethanediamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-N'-(5-methylisoxazol-3-yl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.049982
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5860038
• LogD (pH = 7.4): 2.5863426
• Log P: 2.5872815
• 摩尔折射率: 104.0111 cm^3
• 极化性: 36.787846 Å^3
• 极化表面积: 112.91 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: 5
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.65
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 5