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

• ChemBase编号: 458256
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-20-9-2-1-8-17(20)18-12-19(24-23-18)21(27)25(14-16-7-5-11-28-16)13-15-6-3-4-10-22-15/h1-12,26H,13-14H2,(H,23,24)
• InChIKey: RLEABMJNMALUNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.79783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.580044
• LogD (pH = 7.4): 2.5808303
• Log P: 2.5979261
• 摩尔折射率: 104.1768 cm^3
• 极化性: 40.36301 Å^3
• 极化表面积: 95.25 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: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -0.37
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 6