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

• ChemBase编号: 563465
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: c12n(nc(c1)CNC(=O)Cc1c(c(F)ccc1)F)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(Cc1cccc(c1F)F)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C18H21F2N5O2/c1-23(2)18(27)24-6-7-25-14(11-24)9-13(22-25)10-21-16(26)8-12-4-3-5-15(19)17(12)20/h3-5,9H,6-8,10-11H2,1-2H3,(H,21,26)
• InChIKey: SNVKCIOOMCFFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2,3-difluorophenyl)acetamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[2-(2,3-difluorophenyl)acetamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[(2,3-difluorophenyl)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: 12.376361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5774827
• LogD (pH = 7.4): 0.57750595
• Log P: 0.57751036
• 摩尔折射率: 106.7036 cm^3
• 极化性: 35.599693 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: -0.12
• LOG S: -3.16
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4