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

• ChemBase编号: 467275
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: n1(c(cc(n1)C)N)CC(=O)NCc1cn(nc1)c1cc(F)ccc1
• Canonical SMILES: O=C(Cn1nc(cc1N)C)NCc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C16H17FN6O/c1-11-5-15(18)23(21-11)10-16(24)19-7-12-8-20-22(9-12)14-4-2-3-13(17)6-14/h2-6,8-9H,7,10,18H2,1H3,(H,19,24)
• InChIKey: PUYMBUBBDDNSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193861
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.61766887
• LogD (pH = 7.4): 0.6402557
• Log P: 0.6405514
• 摩尔折射率: 99.5008 cm^3
• 极化性: 33.12481 Å^3
• 极化表面积: 90.76 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: 3
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.22
• 极化表面积: 90.76 Å^2
• 可自由旋转的化学键: 5