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

• ChemBase编号: 602099
• 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)c1ncccn1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(o1)C)Cn1ncc(c1)c1ncccn1
• InChI: InChI=1S/C18H17N7O2/c1-13-3-4-15(27-13)11-25-16(5-8-21-25)23-17(26)12-24-10-14(9-22-24)18-19-6-2-7-20-18/h2-10H,11-12H2,1H3,(H,23,26)
• InChIKey: UFVHCZWCJSWQKI-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-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-{2-[(5-methylfuran-2-yl)methyl]pyrazol-3-yl}-2-[4-(pyrimidin-2-yl)pyrazol-1-yl]acetamide
• 别名: N-{1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-yl}-2-(4-pyrimidin-2-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): 1.0106937
• LogD (pH = 7.4): 1.0107881
• Log P: 1.0107903
• 摩尔折射率: 131.7086 cm^3
• 极化性: 36.936344 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