1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 528739
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2C(C(=O)Nc3cc(n4nccc4)ccc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(C1CCCN1C(=O)c1cc(oc1C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H22N4O3/c1-14-12-18(15(2)28-14)21(27)24-10-4-8-19(24)20(26)23-16-6-3-7-17(13-16)25-11-5-9-22-25/h3,5-7,9,11-13,19H,4,8,10H2,1-2H3,(H,23,26)
• InChIKey: SKIISGIXPUQRND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(2,5-dimethylfuran-3-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(2,5-dimethyl-3-furoyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.144235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4264066
• LogD (pH = 7.4): 2.4264624
• Log P: 2.4264638
• 摩尔折射率: 107.7525 cm^3
• 极化性: 39.91757 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.07
• LOG S: -5.81
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4