3-(2-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 858229
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1F)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C21H17FN4O2/c22-18-9-2-1-8-17(18)19-12-20(25-24-19)21(27)26(14-16-7-5-11-28-16)13-15-6-3-4-10-23-15/h1-12H,13-14H2,(H,24,25)
• InChIKey: LBCVUYXFLPQAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-fluorophenyl)-N-(furan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: 3-(2-fluorophenyl)-N-(2-furylmethyl)-N-(pyridin-2-ylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.033941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0264053
• LogD (pH = 7.4): 3.034239
• Log P: 3.0441933
• 摩尔折射率: 102.4123 cm^3
• 极化性: 39.41874 Å^3
• 极化表面积: 75.02 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: 1.92
• LOG S: -2.28
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6