5-(3-fluorophenoxymethyl)-N-methyl-N-(pentan-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 620635
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(C(=O)N(C(CC)CC)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: CCC(N(C(=O)c1n[nH]c(c1)COc1cccc(c1)F)C)CC
• InChI: InChI=1S/C17H22FN3O2/c1-4-14(5-2)21(3)17(22)16-10-13(19-20-16)11-23-15-8-6-7-12(18)9-15/h6-10,14H,4-5,11H2,1-3H3,(H,19,20)
• InChIKey: XQAMBPOQNUUOHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.19

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.084144
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.409193
• LogD (pH = 7.4): 3.4083295
• Log P: 3.4092052
• 摩尔折射率: 87.6303 cm^3
• 极化性: 32.82331 Å^3
• 极化表面积: 58.22 Å^2