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

• ChemBase编号: 689920
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C18H25N5O3/c1-21(2)18(25)19-10-14-9-15-12-22(6-7-23(15)20-14)11-13-4-5-17(26-3)16(24)8-13/h4-5,8-9,24H,6-7,10-12H2,1-3H3,(H,19,25)
• InChIKey: ISCJDRRMLKYCNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.851748
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.15602909
• LogD (pH = 7.4): 0.48618233
• Log P: 0.4941089
• 摩尔折射率: 110.3344 cm^3
• 极化性: 37.6635 Å^3
• 极化表面积: 82.86 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: 5
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.46
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5