5-(3-fluorophenoxymethyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 467569
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C17H18FN5O3/c1-3-14(17-19-10(2)23-26-17)20-16(24)15-8-12(21-22-15)9-25-13-6-4-5-11(18)7-13/h4-8,14H,3,9H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: IGHXAIJFHUENGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.100844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4753284
• LogD (pH = 7.4): 2.4671152
• Log P: 2.4754357
• 摩尔折射率: 92.7162 cm^3
• 极化性: 33.891933 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.39
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7