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

• ChemBase编号: 837678
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(cc(oc1CC)C(=O)N)Cn1nc(cc1)c1cc(c2cncnc2)ccc1
• Canonical SMILES: CCc1oc(cc1Cn1ccc(n1)c1cccc(c1)c1cncnc1)C(=O)N
• InChI: InChI=1S/C21H19N5O2/c1-2-19-16(9-20(28-19)21(22)27)12-26-7-6-18(25-26)15-5-3-4-14(8-15)17-10-23-13-24-11-17/h3-11,13H,2,12H2,1H3,(H2,22,27)
• InChIKey: LBUSYLDYNDYVTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.819671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.515214
• LogD (pH = 7.4): 2.515339
• Log P: 2.5153403
• 摩尔折射率: 117.2817 cm^3
• 极化性: 41.915714 Å^3
• 极化表面积: 99.83 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: 1
• Log P: 2.22
• LOG S: -3.82
• 极化表面积: 99.83 Å^2
• 可自由旋转的化学键: 6