5-[(3,5-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 835532
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: c1(nn2c(c1)CN(Cc1cc(cc(c1)F)F)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)Cc1cc(F)cc(c1)F)C
• InChI: InChI=1S/C18H23F2N5O/c1-23(2)4-3-21-18(26)17-10-16-12-24(5-6-25(16)22-17)11-13-7-14(19)9-15(20)8-13/h7-10H,3-6,11-12H2,1-2H3,(H,21,26)
• InChIKey: DDBABZSANUXCAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[(3,5-difluorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(3,5-difluorobenzyl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.045844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.359589
• LogD (pH = 7.4): 0.43981194
• Log P: 1.579667
• 摩尔折射率: 108.0802 cm^3
• 极化性: 35.933136 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.04
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6