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

• ChemBase编号: 353258
• 分子式: C16H13F2N3O2
• 平均质量: 317.2901264
• 单一同位素质量: 317.09758311
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)NCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1[nH]nc(c1)c1ccc(o1)C)F
• InChI: InChI=1S/C16H13F2N3O2/c1-9-2-5-15(23-9)13-7-14(21-20-13)16(22)19-8-10-6-11(17)3-4-12(10)18/h2-7H,8H2,1H3,(H,19,22)(H,20,21)
• InChIKey: OVEOYDREYFWXQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.691326
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5742338
• LogD (pH = 7.4): 2.553394
• Log P: 2.574508
• 摩尔折射率: 80.9482 cm^3
• 极化性: 30.39242 Å^3
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.54
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4