1-(difluoromethyl)-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 553838
• 分子式: C15H19F2N7O2
• 平均质量: 367.3538664
• 单一同位素质量: 367.15682932
• SMILES: n1c(ccn1C(F)F)C(=O)NCc1nn2c(c1)CN(C(=O)N(C)C)CC2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNC(=O)c1ccn(n1)C(F)F)N(C)C
• InChI: InChI=1S/C15H19F2N7O2/c1-21(2)15(26)22-5-6-23-11(9-22)7-10(19-23)8-18-13(25)12-3-4-24(20-12)14(16)17/h3-4,7,14H,5-6,8-9H2,1-2H3,(H,18,25)
• InChIKey: DZFNITZZBJAALP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-(difluoromethyl)-N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazole-3-carboxamide
• 别名: 2-[({[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.852091
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.052381836
• LogD (pH = 7.4): 0.052409265
• Log P: 0.05240975
• 摩尔折射率: 110.7597 cm^3
• 极化性: 32.449333 Å^3
• 极化表面积: 88.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.09
• 极化表面积: 88.29 Å^2