N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 669376
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(cc(no1)C(C)C)C(=O)N(Cc1c([nH]nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1[nH]ncc1CN(C(=O)c1onc(c1)C(C)C)C
• InChI: InChI=1S/C18H19FN4O2/c1-11(2)15-8-16(25-22-15)18(24)23(3)10-13-9-20-21-17(13)12-4-6-14(19)7-5-12/h4-9,11H,10H2,1-3H3,(H,20,21)
• InChIKey: QEZDJVDKXWOJHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-(propan-2-yl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-2H-pyrazol-4-yl]methyl}-3-isopropyl-N-methyl-1,2-oxazole-5-carboxamide
• 别名: N-{[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-isopropyl-N-methylisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.587633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6691597
• LogD (pH = 7.4): 2.6692338
• Log P: 2.6692626
• 摩尔折射率: 93.5723 cm^3
• 极化性: 35.289757 Å^3
• 极化表面积: 75.02 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: 2.57
• LOG S: -3.89
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5