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

• ChemBase编号: 574130
• 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)N(CCc1nc(on1)C)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C17H18FN5O3/c1-11-19-16(22-26-11)6-7-23(2)17(24)15-9-13(20-21-15)10-25-14-5-3-4-12(18)8-14/h3-5,8-9H,6-7,10H2,1-2H3,(H,20,21)
• InChIKey: RWAXXPRRVRZNPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088016
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8840859
• LogD (pH = 7.4): 1.8832332
• Log P: 1.884098
• 摩尔折射率: 93.2944 cm^3
• 极化性: 33.89329 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: -0.13
• LOG S: -3.02
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7