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

• ChemBase编号: 629809
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCc1nc(on1)CC
• Canonical SMILES: CCc1onc(n1)CNC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C16H16FN5O3/c1-2-15-19-14(22-25-15)8-18-16(23)13-7-11(20-21-13)9-24-12-5-3-4-10(17)6-12/h3-7H,2,8-9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: BZVKVZLRPPWERQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105249
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1065948
• LogD (pH = 7.4): 2.0984635
• Log P: 2.1067007
• 摩尔折射率: 88.3252 cm^3
• 极化性: 32.071342 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: 0.33
• LOG S: -3.31
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7