N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-[4-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 485801
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)Cn1ncc(c2oc(cc2)C)c1
• Canonical SMILES: Cc1ccc(o1)c1cnn(c1)CC(=O)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C20H19N5O2/c1-14-8-9-18(27-14)16-11-21-25(12-16)13-20(26)22-19-10-17(23-24(19)2)15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,22,26)
• InChIKey: KAFDAVMCELFAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-2-[4-(5-methylfuran-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(2-methyl-5-phenylpyrazol-3-yl)-2-[4-(5-methylfuran-2-yl)pyrazol-1-yl]acetamide
• 别名: 2-[4-(5-methyl-2-furyl)-1H-pyrazol-1-yl]-N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.994895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.770549
• LogD (pH = 7.4): 2.7706487
• Log P: 2.770651
• 摩尔折射率: 124.921 cm^3
• 极化性: 40.726112 Å^3
• 极化表面积: 77.88 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: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.92
• 极化表面积: 77.88 Å^2
• 可自由旋转的化学键: 5