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

• ChemBase编号: 578565
• 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)COc1c(F)cccc1)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)COc1ccccc1F)Cc1nonc1C
• InChI: InChI=1S/C16H16FN5O3/c1-10-14(21-25-20-10)8-22(2)16(23)13-7-11(18-19-13)9-24-15-6-4-3-5-12(15)17/h3-7H,8-9H2,1-2H3,(H,18,19)
• InChIKey: LVBRBTFATZMYCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.0808325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1169256
• LogD (pH = 7.4): 1.1160554
• Log P: 1.1169379
• 摩尔折射率: 88.4674 cm^3
• 极化性: 32.07544 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: 1.54
• LOG S: -3.99
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6