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

• ChemBase编号: 686849
• 分子式: C23H22N4O2
• 平均质量: 386.44638
• 单一同位素质量: 386.17427596
• SMILES: c1(cc(oc1CC)C(=O)N)Cn1nc(cc1)c1cc(c2c(cncc2)C)ccc1
• Canonical SMILES: CCc1oc(cc1Cn1ccc(n1)c1cccc(c1)c1ccncc1C)C(=O)N
• InChI: InChI=1S/C23H22N4O2/c1-3-21-18(12-22(29-21)23(24)28)14-27-10-8-20(26-27)17-6-4-5-16(11-17)19-7-9-25-13-15(19)2/h4-13H,3,14H2,1-2H3,(H2,24,28)
• InChIKey: PRPFFKILIFRDIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-({3-[3-(3-methylpyridin-4-yl)phenyl]-1H-pyrazol-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-4-({3-[3-(3-methylpyridin-4-yl)phenyl]pyrazol-1-yl}methyl)furan-2-carboxamide
• 别名: 5-ethyl-4-({3-[3-(3-methyl-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): 3.4615667
• LogD (pH = 7.4): 3.729319
• Log P: 3.7345996
• 摩尔折射率: 123.5017 cm^3
• 极化性: 44.585728 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: 3.38
• LOG S: -4.9
• 极化表面积: 86.94 Å^2
• 可自由旋转的化学键: 6