5-(2,4-difluorophenoxymethyl)-N-(furan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 378525
• 分子式: C17H15F2N3O3
• 平均质量: 347.3161064
• 单一同位素质量: 347.1081478
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)F)F)C(=O)N(Cc1occc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1[nH]nc(c1)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C17H15F2N3O3/c1-22(9-13-3-2-6-24-13)17(23)15-8-12(20-21-15)10-25-16-5-4-11(18)7-14(16)19/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: UBRFQDAYKITDAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-(furan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-(furan-2-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(2-furylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.080467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5181868
• LogD (pH = 7.4): 2.5173159
• Log P: 2.5181992
• 摩尔折射率: 86.6348 cm^3
• 极化性: 31.739157 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: 2.67
• LOG S: -4.54
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 6