3-(2-hydroxyphenyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 387295
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)c1[nH]nc(c1)c1ccccc1O)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)7-13-8-12(22-25-13)10-19-18(24)16-9-15(20-21-16)14-5-3-4-6-17(14)23/h3-6,8-9,11,23H,7,10H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: FQQTXTYGXJGEGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(5-isobutyl-3-isoxazolyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813844
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.625201
• LogD (pH = 7.4): 2.609148
• Log P: 2.6254196
• 摩尔折射率: 94.6988 cm^3
• 极化性: 36.240273 Å^3
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.06
• 极化表面积: 104.04 Å^2
• 可自由旋转的化学键: 6