5-ethyl-4-({3-[3-(pyridin-4-yl)phenyl]-1H-pyrazol-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 553198
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c1(cc(oc1CC)C(=O)N)Cn1nc(cc1)c1cc(c2ccncc2)ccc1
• Canonical SMILES: CCc1oc(cc1Cn1ccc(n1)c1cccc(c1)c1ccncc1)C(=O)N
• InChI: InChI=1S/C22H20N4O2/c1-2-20-18(13-21(28-20)22(23)27)14-26-11-8-19(25-26)17-5-3-4-16(12-17)15-6-9-24-10-7-15/h3-13H,2,14H2,1H3,(H2,23,27)
• InChIKey: VOPQOKOQRGWYFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-({3-[3-(pyridin-4-yl)phenyl]-1H-pyrazol-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-4-({3-[3-(pyridin-4-yl)phenyl]pyrazol-1-yl}methyl)furan-2-carboxamide
• 别名: 5-ethyl-4-({3-[3-(4-pyridinyl)phenyl]-1H-pyrazol-1-yl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.819671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1084192
• LogD (pH = 7.4): 3.2195046
• Log P: 3.2211783
• 摩尔折射率: 118.4605 cm^3
• 极化性: 42.819572 Å^3
• 极化表面积: 86.94 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: 3.18
• LOG S: -4.63
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 6