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

• ChemBase编号: 578985
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(n(ncc1)Cc1oc(cc1)C)NC(=O)Cn1ncc(c1)c1ncncc1
• Canonical SMILES: Cc1ccc(o1)Cn1nccc1NC(=O)Cn1ncc(c1)c1ccncn1
• InChI: InChI=1S/C18H17N7O2/c1-13-2-3-15(27-13)10-25-17(5-7-21-25)23-18(26)11-24-9-14(8-22-24)16-4-6-19-12-20-16/h2-9,12H,10-11H2,1H3,(H,23,26)
• InChIKey: ONLLUFSUXDZSLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.010304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9242574
• LogD (pH = 7.4): 0.9243859
• Log P: 0.9243886
• 摩尔折射率: 121.0617 cm^3
• 极化性: 37.58963 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.73
• 极化表面积: 103.66 Å^2
• 可自由旋转的化学键: 6