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

• ChemBase编号: 702457
• 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(c(cc1)F)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C18H24FN5O/c1-13-8-14(4-5-17(13)19)11-23-6-7-24-16(12-23)9-15(21-24)10-20-18(25)22(2)3/h4-5,8-9H,6-7,10-12H2,1-3H3,(H,20,25)
• InChIKey: MFAZDIHUWNYLHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[(4-fluoro-3-methylphenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• IUPAC传统名: 1-({5-[(4-fluoro-3-methylphenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3,3-dimethylurea
• 别名: N'-{[5-(4-fluoro-3-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: 14.757175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.112791635
• LogD (pH = 7.4): 1.4690855
• Log P: 1.6114688
• 摩尔折射率: 107.1479 cm^3
• 极化性: 35.95858 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