N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 383593
• 分子式: C20H24N4O3S
• 平均质量: 400.49456
• 单一同位素质量: 400.15691165
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H24N4O3S/c1-5-24-14(3)16(13(2)22-24)11-21-20(25)17-10-15(27-23-17)12-26-18-8-6-7-9-19(18)28-4/h6-10H,5,11-12H2,1-4H3,(H,21,25)
• InChIKey: LSYRCHGWAXQRKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.070564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7511055
• LogD (pH = 7.4): 2.753018
• Log P: 2.7530506
• 摩尔折射率: 122.8211 cm^3
• 极化性: 41.54654 Å^3
• 极化表面积: 82.18 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: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -6.36
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6