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

• ChemBase编号: 612279
• 分子式: C18H23F2N5O
• 平均质量: 363.4049264
• 单一同位素质量: 363.18706682
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c(ccc1F)C)F)CC2
• Canonical SMILES: CN(C(=O)NCc1cc2n(n1)CCN(C2)Cc1c(F)ccc(c1F)C)C
• InChI: InChI=1S/C18H23F2N5O/c1-12-4-5-16(19)15(17(12)20)11-24-6-7-25-14(10-24)8-13(22-25)9-21-18(26)23(2)3/h4-5,8H,6-7,9-11H2,1-3H3,(H,21,26)
• InChIKey: CBAMKZKDWGGQJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.57
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.5253076
• LogD (pH = 7.4): 1.6743958
• Log P: 1.7541708
• 摩尔折射率: 107.3643 cm^3
• 极化性: 35.684025 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.962598
• 质子受体: 3