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

• ChemBase编号: 593733
• 分子式: C19H17FN8O
• 平均质量: 392.3896832
• 单一同位素质量: 392.15093542
• SMILES: c1(n(ncc1)Cc1cc(F)ccc1)NC(=O)Cn1ncc(c1)c1nc(ncc1)N
• Canonical SMILES: Fc1cccc(c1)Cn1nccc1NC(=O)Cn1ncc(c1)c1ccnc(n1)N
• InChI: InChI=1S/C19H17FN8O/c20-15-3-1-2-13(8-15)10-28-17(5-7-23-28)26-18(29)12-27-11-14(9-24-27)16-4-6-22-19(21)25-16/h1-9,11H,10,12H2,(H,26,29)(H2,21,22,25)
• InChIKey: CPQCHFVMKMAMAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.022385
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6532904
• LogD (pH = 7.4): 1.6570929
• Log P: 1.6571426
• 摩尔折射率: 128.3839 cm^3
• 极化性: 39.76412 Å^3
• 极化表面积: 116.54 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: 2
• Log P: 1.49
• LOG S: -3.33
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 6