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

• ChemBase编号: 677305
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N(Cc1nc(no1)CCOC)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C17H18FN5O3/c1-23(10-16-19-15(22-26-16)7-8-25-2)17(24)14-9-13(20-21-14)11-3-5-12(18)6-4-11/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: WQSWQHKRCFDXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.399171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7816525
• LogD (pH = 7.4): 1.7775183
• Log P: 1.7817258
• 摩尔折射率: 93.8082 cm^3
• 极化性: 35.182087 Å^3
• 极化表面积: 97.14 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: 1
• Log P: -0.12
• LOG S: -3.02
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7