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

• ChemBase编号: 611881
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: c12n(nc(c1)CNC(=O)NCc1c(F)cccc1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(NCc1ccccc1F)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23FN6O2/c1-23(2)18(27)24-7-8-25-15(12-24)9-14(22-25)11-21-17(26)20-10-13-5-3-4-6-16(13)19/h3-6,9H,7-8,10-12H2,1-2H3,(H2,20,21,26)
• InChIKey: UILODKRBFWVXIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.848285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.21504469
• LogD (pH = 7.4): 0.21507178
• Log P: 0.21507227
• 摩尔折射率: 109.9513 cm^3
• 极化性: 37.00175 Å^3
• 极化表面积: 82.5 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: 2
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 4