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

• ChemBase编号: 789074
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(c(OC)ccc1)OC)CC2
• Canonical SMILES: COc1c(cccc1OC)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O3/c1-22(2)19(25)20-11-15-10-16-13-23(8-9-24(16)21-15)12-14-6-5-7-17(26-3)18(14)27-4/h5-7,10H,8-9,11-13H2,1-4H3,(H,20,25)
• InChIKey: FYJOKMYRSYYXBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.520732
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24428006
• LogD (pH = 7.4): 0.6319429
• Log P: 0.6400029
• 摩尔折射率: 114.8167 cm^3
• 极化性: 39.570236 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.02
• LOG S: -3.22
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6