N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

• ChemBase编号: 545375
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C(=O)Nc2c(Sc3c([nH]nc3C)C)cccc2)c(nc(o1)CC)C
• Canonical SMILES: CCc1oc(c(n1)C)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H20N4O2S/c1-5-15-19-10(2)16(24-15)18(23)20-13-8-6-7-9-14(13)25-17-11(3)21-22-12(17)4/h6-9H,5H2,1-4H3,(H,20,23)(H,21,22)
• InChIKey: XTIRUPJZMHHFTO-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}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-ethyl-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.939695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7045913
• LogD (pH = 7.4): 2.7057238
• Log P: 2.7058587
• 摩尔折射率: 101.9502 cm^3
• 极化性: 37.28204 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.14
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5