5-{[4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}-N-methylfuran-2-carboxamide

• ChemBase编号: 589597
• 分子式: C20H20N6O3
• 平均质量: 392.4112
• 单一同位素质量: 392.15968853
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1nnc(c1)c1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H20N6O3/c1-13-18(20(28)26(24(13)3)14-7-5-4-6-8-14)16-12-25(23-22-16)11-15-9-10-17(29-15)19(27)21-2/h4-10,12H,11H2,1-3H3,(H,21,27)
• InChIKey: VIJLEXLGQGBIOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0703945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0989307
• LogD (pH = 7.4): 1.0989313
• Log P: 1.0989314
• 摩尔折射率: 118.6134 cm^3
• 极化性: 39.450573 Å^3
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.98
• 极化表面积: 99.88 Å^2
• 可自由旋转的化学键: 5