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

• ChemBase编号: 646298
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: n1(nc(c(c1C)c1cncnc1)C)CC(=O)Nc1n(ncc1)Cc1oc(cc1)C
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(o1)C)Cn1nc(c(c1C)c1cncnc1)C
• InChI: InChI=1S/C20H21N7O2/c1-13-4-5-17(29-13)10-27-18(6-7-23-27)24-19(28)11-26-15(3)20(14(2)25-26)16-8-21-12-22-9-16/h4-9,12H,10-11H2,1-3H3,(H,24,28)
• InChIKey: GLJCABUXZVADML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.8694532
• Log P: 0.8694697
• 摩尔折射率: 131.1749 cm^3
• 极化性: 41.107086 Å^3
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.010053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8682395

Provided by Chembridge

• Log P: 0.76
• LOG S: -2.7
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1