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

• ChemBase编号: 339828
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: c1(C(=O)N(C(c2occc2)C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(C(c1ccco1)C)C
• InChI: InChI=1S/C18H18FN3O3/c1-12(17-7-4-8-24-17)22(2)18(23)16-10-14(20-21-16)11-25-15-6-3-5-13(19)9-15/h3-10,12H,11H2,1-2H3,(H,20,21)
• InChIKey: ZUKCCRNQBFLHEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.79206
• LogD (pH = 7.4): 2.7911808
• Log P: 2.7920723
• 摩尔折射率: 90.8372 cm^3
• 极化性: 33.796474 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.81
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6