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

• ChemBase编号: 684145
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(cc(c1)C)F)CC2
• Canonical SMILES: Cc1cc(CN2CCn3c(C2)cc(n3)CNC(=O)N(C)C)cc(c1)F
• InChI: InChI=1S/C18H24FN5O/c1-13-6-14(8-15(19)7-13)11-23-4-5-24-17(12-23)9-16(21-24)10-20-18(25)22(2)3/h6-9H,4-5,10-12H2,1-3H3,(H,20,25)
• InChIKey: HRKBZMZKMWSOBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716681
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.119098485
• LogD (pH = 7.4): 1.4709139
• Log P: 1.6114688
• 摩尔折射率: 107.1479 cm^3
• 极化性: 35.95719 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.36
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4