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

• ChemBase编号: 784734
• 分子式: C17H19F2N5O2
• 平均质量: 363.3618664
• 单一同位素质量: 363.15068131
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(F)ccc1)F)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1cccc(c1F)F)N(C)C
• InChI: InChI=1S/C17H19F2N5O2/c1-22(2)17(26)23-6-7-24-12(10-23)8-11(21-24)9-20-16(25)13-4-3-5-14(18)15(13)19/h3-5,8H,6-7,9-10H2,1-2H3,(H,20,25)
• InChIKey: YLTSCXVQPCBZSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.516448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59731734
• LogD (pH = 7.4): 0.5973417
• Log P: 0.597345
• 摩尔折射率: 102.6522 cm^3
• 极化性: 33.58087 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: 0.3
• LOG S: -3.42
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3