2-{[2-(3-fluorophenoxy)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 833393
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: c12n(nc(c1)CNC(=O)COc1cc(F)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(COc1cccc(c1)F)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H22FN5O3/c1-22(2)18(26)23-6-7-24-15(11-23)9-14(21-24)10-20-17(25)12-27-16-5-3-4-13(19)8-16/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,20,25)
• InChIKey: NLADCPXYBFKCRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-fluorophenoxy)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(3-fluorophenoxy)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(3-fluorophenoxy)acetyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 12.399521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11734453
• LogD (pH = 7.4): 0.117368
• Log P: 0.11737219
• 摩尔折射率: 107.7274 cm^3
• 极化性: 36.56934 Å^3
• 极化表面积: 79.7 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: 0.48
• LOG S: -2.35
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5