3-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 571578
• 分子式: C15H14FN5O3
• 平均质量: 331.3017632
• 单一同位素质量: 331.10806755
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C15H14FN5O3/c1-23-8-13-19-12(21-24-13)7-17-15(22)11-6-18-20-14(11)9-3-2-4-10(16)5-9/h2-6H,7-8H2,1H3,(H,17,22)(H,18,20)
• InChIKey: LJYRICUXCAZBFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.651224
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4796777
• LogD (pH = 7.4): 1.4773225
• Log P: 1.479731
• 摩尔折射率: 84.3346 cm^3
• 极化性: 31.603464 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 0.54
• LOG S: -2.08
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6