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

• ChemBase编号: 446700
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(C(=O)N(C(c2nc(no2)C)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(C(c1onc(n1)C)C)C
• InChI: InChI=1S/C17H18FN5O3/c1-10(16-19-11(2)22-26-16)23(3)17(24)15-8-13(20-21-15)9-25-14-6-4-5-12(18)7-14/h4-8,10H,9H2,1-3H3,(H,20,21)
• InChIKey: IBKKZIGAXQQWNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.074638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.217801
• LogD (pH = 7.4): 2.2169216
• Log P: 2.2178135
• 摩尔折射率: 93.0889 cm^3
• 极化性: 33.891895 Å^3
• 极化表面积: 97.14 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: 1
• Log P: 0.05
• LOG S: -3.17
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6