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

• ChemBase编号: 419658
• 分子式: C15H18ClFN6O
• 平均质量: 352.7944232
• 单一同位素质量: 352.12146513
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCN(c1ncc(cc1F)Cl)C2
• Canonical SMILES: Clc1cnc(c(c1)F)N1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C15H18ClFN6O/c1-21(2)15(24)19-8-11-6-12-9-22(3-4-23(12)20-11)14-13(17)5-10(16)7-18-14/h5-7H,3-4,8-9H2,1-2H3,(H,19,24)
• InChIKey: VVFKUYRZPBFTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787663
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2453623
• LogD (pH = 7.4): 1.245522
• Log P: 1.2455243
• 摩尔折射率: 100.954 cm^3
• 极化性: 33.086124 Å^3
• 极化表面积: 66.29 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: 0.27
• LOG S: -3.31
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3