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

• ChemBase编号: 324924
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1cc(no1)c1c(F)cccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C18H19FN4O2/c1-11(2)15-9-17(23(3)21-15)18(24)20-10-12-8-16(22-25-12)13-6-4-5-7-14(13)19/h4-9,11H,10H2,1-3H3,(H,20,24)
• InChIKey: GWSRZHAGCXQRTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.089162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9550366
• LogD (pH = 7.4): 2.955112
• Log P: 2.955113
• 摩尔折射率: 103.5196 cm^3
• 极化性: 35.22988 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5