2-[3,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 738230
• 分子式: C20H23N7O2
• 平均质量: 393.44232
• 单一同位素质量: 393.19132301
• SMILES: n1(nc(c(c2cn(nc2)C)c1C)C)CC(=O)Nc1n(ncc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(o1)C)Cn1nc(c(c1C)c1cnn(c1)C)C
• InChI: InChI=1S/C20H23N7O2/c1-13-5-6-17(29-13)11-27-18(7-8-21-27)23-19(28)12-26-15(3)20(14(2)24-26)16-9-22-25(4)10-16/h5-10H,11-12H2,1-4H3,(H,23,28)
• InChIKey: AAVAHSIFONTKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-4-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]-N-{1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-[3,5-dimethyl-4-(1-methylpyrazol-4-yl)pyrazol-1-yl]-N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-(1',3,5-trimethyl-1H,1'H-4,4'-bipyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.010053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2195674
• LogD (pH = 7.4): 1.220823
• Log P: 1.2208401
• 摩尔折射率: 143.414 cm^3
• 极化性: 41.464138 Å^3
• 极化表面积: 95.7 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: 1.25
• LOG S: -3.14
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 6