2-[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: 847881
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(n(ncc1)Cc1oc(cc1)C)NC(=O)Cn1ncc(c2cn(nc2)C)c1
• Canonical SMILES: O=C(Nc1ccnn1Cc1ccc(o1)C)Cn1ncc(c1)c1cnn(c1)C
• InChI: InChI=1S/C18H19N7O2/c1-13-3-4-16(27-13)11-25-17(5-6-19-25)22-18(26)12-24-10-15(8-21-24)14-7-20-23(2)9-14/h3-10H,11-12H2,1-2H3,(H,22,26)
• InChIKey: MWCGTDUOQMPOGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.010304
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8897472
• LogD (pH = 7.4): 0.88990563
• Log P: 0.8899087
• 摩尔折射率: 133.6728 cm^3
• 极化性: 37.94603 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: 1.31
• LOG S: -2.98
• 极化表面积: 95.7 Å^2
• 可自由旋转的化学键: 6