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

• ChemBase编号: 622324
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCOc1ccccc1CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-4-26-18-8-6-5-7-15(18)13-23-9-10-24-17(14-23)11-16(21-24)12-20-19(25)22(2)3/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,20,25)
• InChIKey: FYVGWHBRVNJUSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5849732
• LogD (pH = 7.4): 1.1398945
• Log P: 1.1544821
• 摩尔折射率: 113.1021 cm^3
• 极化性: 38.877594 Å^3
• 极化表面积: 62.63 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: 4
• 质子供体: 1
• Log P: 0.69
• LOG S: -2.4
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6