2-[3-(2,5-dimethylfuran-3-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 549767
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1nc(c2c(oc(c2)C)C)cc1
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ccc(n1)c1cc(oc1C)C
• InChI: InChI=1S/C20H20N6O2/c1-13-10-19(26(23-13)18-6-4-5-8-21-18)22-20(27)12-25-9-7-17(24-25)16-11-14(2)28-15(16)3/h4-11H,12H2,1-3H3,(H,22,27)
• InChIKey: ZGBQLAPCSXOTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-dimethylfuran-3-yl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-[3-(2,5-dimethylfuran-3-yl)pyrazol-1-yl]-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-[3-(2,5-dimethyl-3-furyl)-1H-pyrazol-1-yl]-N-[3-methyl-1-(2-pyridinyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• 摩尔折射率: 117.2634 cm^3
• 极化性: 40.234062 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.629836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5688415
• LogD (pH = 7.4): 2.569094
• Log P: 2.5690997

Provided by Chembridge

• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.63