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

• ChemBase编号: 641524
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1cc(no1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C18H19FN4O3/c1-11(2)15-8-13(26-23-15)9-20-18(24)16-7-12(21-22-16)10-25-17-6-4-3-5-14(17)19/h3-8,11H,9-10H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: RVKDMRBWEGLABP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.106395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7509048
• LogD (pH = 7.4): 2.7427661
• Log P: 2.7510133
• 摩尔折射率: 94.2432 cm^3
• 极化性: 34.711388 Å^3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.74
• LOG S: -5.91
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 6