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

• ChemBase编号: 496364
• 分子式: C18H22FN5O2
• 平均质量: 359.3979832
• 单一同位素质量: 359.17575319
• SMILES: c12n(nc(c1)CNC(=O)Cc1cc(F)ccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1cccc(c1)F)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H22FN5O2/c1-22(2)18(26)23-6-7-24-16(12-23)10-15(21-24)11-20-17(25)9-13-4-3-5-14(19)8-13/h3-5,8,10H,6-7,9,11-12H2,1-2H3,(H,20,25)
• InChIKey: AXYOBXARIJMRGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(3-fluorophenyl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(3-fluorophenyl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(3-fluorophenyl)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: 13.383726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4347808
• LogD (pH = 7.4): 0.4348077
• Log P: 0.43480843
• 摩尔折射率: 106.4872 cm^3
• 极化性: 35.846058 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -3.06
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4