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

• ChemBase编号: 619275
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H31N5O/c1-21(2,3)17-8-6-16(7-9-17)14-25-10-11-26-19(15-25)12-18(23-26)13-22-20(27)24(4)5/h6-9,12H,10-11,13-15H2,1-5H3,(H,22,27)
• InChIKey: RTWTVPIQKHYHME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.891896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8781295
• LogD (pH = 7.4): 2.3181026
• Log P: 2.5004017
• 摩尔折射率: 120.5562 cm^3
• 极化性: 41.802765 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.54
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5