N,N-dimethyl-5-(1-{[(1-phenyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide

• ChemBase编号: 592552
• 分子式: C21H20N6O3
• 平均质量: 404.4219
• 单一同位素质量: 404.15968853
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c2oc(C(=O)N(C)C)cc2)c1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1ncc(c1)c1ccc(o1)C(=O)N(C)C
• InChI: InChI=1S/C21H20N6O3/c1-25(2)21(29)18-9-8-17(30-18)15-12-23-26(13-15)14-20(28)24-19-10-11-22-27(19)16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: STSXXGABODSWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-(1-{[(1-phenyl-1H-pyrazol-5-yl)carbamoyl]methyl}-1H-pyrazol-4-yl)furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-(1-{[(2-phenylpyrazol-3-yl)carbamoyl]methyl}pyrazol-4-yl)furan-2-carboxamide
• 别名: N,N-dimethyl-5-(1-{2-oxo-2-[(1-phenyl-1H-pyrazol-5-yl)amino]ethyl}-1H-pyrazol-4-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 12.759712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4139087
• LogD (pH = 7.4): 1.4139637
• Log P: 1.4139662
• 摩尔折射率: 123.2147 cm^3
• 极化性: 43.038097 Å^3
• 极化表面积: 98.19 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: 1.52
• LOG S: -3.45
• 极化表面积: 98.19 Å^2
• 可自由旋转的化学键: 6