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

• ChemBase编号: 847380
• 分子式: C18H16FN7O
• 平均质量: 365.3643432
• 单一同位素质量: 365.14003639
• SMILES: n1(ncc(c2nn(CC(=O)Nc3n(ncc3)C)cc2)c1)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ccc(n1)c1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H16FN7O/c1-24-17(6-8-20-24)22-18(27)12-25-9-7-15(23-25)13-10-21-26(11-13)16-5-3-2-4-14(16)19/h2-11H,12H2,1H3,(H,22,27)
• InChIKey: XGKIXGVZPZJBEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.092012
• LogD (pH = 7.4): 2.092136
• Log P: 2.0921383
• 摩尔折射率: 120.8223 cm^3
• 极化性: 37.882046 Å^3
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.84
• 极化表面积: 82.56 Å^2
• 可自由旋转的化学键: 5