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

• ChemBase编号: 528879
• 分子式: C17H19ClFN5O2
• 平均质量: 379.8164632
• 单一同位素质量: 379.12113077
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)F)Cl)CCN(C(=O)N(C)C)C2
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H19ClFN5O2/c1-22(2)17(26)23-5-6-24-13(10-23)8-12(21-24)9-20-16(25)14-4-3-11(19)7-15(14)18/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,25)
• InChIKey: MCHMFWLYNGOPFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.264929
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.05866
• LogD (pH = 7.4): 1.0586869
• Log P: 1.0586877
• 摩尔折射率: 107.2406 cm^3
• 极化性: 35.76816 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.75
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3