N-ethyl-3-(2-fluorophenyl)-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 507073
• 分子式: C18H18FN3O2
• 平均质量: 327.3528232
• 单一同位素质量: 327.13830505
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccccc1F)Cc1ccc(o1)C
• InChI: InChI=1S/C18H18FN3O2/c1-3-22(11-13-9-8-12(2)24-13)18(23)17-10-16(20-21-17)14-6-4-5-7-15(14)19/h4-10H,3,11H2,1-2H3,(H,20,21)
• InChIKey: BCKNGJRRHTZYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(2-fluorophenyl)-N-[(5-methylfuran-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-ethyl-5-(2-fluorophenyl)-N-[(5-methylfuran-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-ethyl-3-(2-fluorophenyl)-N-[(5-methyl-2-furyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.040862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0121613
• LogD (pH = 7.4): 3.002715
• Log P: 3.01229
• 摩尔折射率: 90.3771 cm^3
• 极化性: 34.33517 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.88
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5