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

• ChemBase编号: 443988
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c(c(cc1)C)F)C)CC2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(c(c1C)F)C
• InChI: InChI=1S/C19H26FN5O/c1-13-5-6-15(14(2)18(13)20)11-24-7-8-25-17(12-24)9-16(22-25)10-21-19(26)23(3)4/h5-6,9H,7-8,10-12H2,1-4H3,(H,21,26)
• InChIKey: MXWSPNKSHWFNJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.680033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6603194
• LogD (pH = 7.4): 1.9921665
• Log P: 2.12489
• 摩尔折射率: 112.1891 cm^3
• 极化性: 37.720642 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: 1.21
• LOG S: -2.85
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4