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

• ChemBase编号: 547204
• 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)COc1c(F)cccc1
• Canonical SMILES: CC(N(C(=O)c1n[nH]c(c1)COc1ccccc1F)C)c1ccco1
• InChI: InChI=1S/C18H18FN3O3/c1-12(16-8-5-9-24-16)22(2)18(23)15-10-13(20-21-15)11-25-17-7-4-3-6-14(17)19/h3-10,12H,11H2,1-2H3,(H,20,21)
• InChIKey: WVTDESSMZNWWTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.076419
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.79206
• LogD (pH = 7.4): 2.7911806
• Log P: 2.7920723
• 摩尔折射率: 90.8372 cm^3
• 极化性: 33.7968 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: 1.19
• LOG S: -2.72
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6