1-({5-[(6-fluoroquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea

• ChemBase编号: 571500
• 分子式: C20H23FN6O
• 平均质量: 382.4346232
• 单一同位素质量: 382.19173761
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1nc3c(cc(cc3)F)cc1)CC2
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H23FN6O/c1-25(2)20(28)22-11-17-10-18-13-26(7-8-27(18)24-17)12-16-5-3-14-9-15(21)4-6-19(14)23-16/h3-6,9-10H,7-8,11-13H2,1-2H3,(H,22,28)
• InChIKey: YWSXDCNBECPMTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(6-fluoroquinolin-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(6-fluoroquinolin-2-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-({5-[(6-fluoroquinolin-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 14.742392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2982165
• LogD (pH = 7.4): 1.2858354
• Log P: 1.3371739
• 摩尔折射率: 115.5058 cm^3
• 极化性: 40.78207 Å^3
• 极化表面积: 66.29 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.45
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4