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

• ChemBase编号: 413344
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C21H31N5O2/c1-4-5-12-28-20-8-6-17(7-9-20)15-25-10-11-26-19(16-25)13-18(23-26)14-22-21(27)24(2)3/h6-9,13H,4-5,10-12,14-16H2,1-3H3,(H,22,27)
• InChIKey: TWSAJTJQAYSAOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.804699
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5436889
• LogD (pH = 7.4): 1.9545286
• Log P: 2.1215732
• 摩尔折射率: 122.2271 cm^3
• 极化性: 42.557674 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.5
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 8