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

• ChemBase编号: 507748
• 分子式: C18H24FN5O2
• 平均质量: 361.4138632
• 单一同位素质量: 361.19140325
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(ccc(c1)F)OC)CC2
• Canonical SMILES: COc1ccc(cc1CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)F
• InChI: InChI=1S/C18H24FN5O2/c1-22(2)18(25)20-10-15-9-16-12-23(6-7-24(16)21-15)11-13-8-14(19)4-5-17(13)26-3/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,20,25)
• InChIKey: XXQCUQUCSYHTFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435788
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7208423
• LogD (pH = 7.4): 0.9367937
• Log P: 0.94037616
• 摩尔折射率: 108.5699 cm^3
• 极化性: 36.73762 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.28
• LOG S: -3.38
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5