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

• ChemBase编号: 712883
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(Cc1c(CC)cccc1)CC2
• Canonical SMILES: CCc1ccccc1CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C19H27N5O/c1-4-15-7-5-6-8-16(15)13-23-9-10-24-18(14-23)11-17(21-24)12-20-19(25)22(2)3/h5-8,11H,4,9-10,12-14H2,1-3H3,(H,20,25)
• InChIKey: CDPIFYOOCRYJHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.803062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31099966
• LogD (pH = 7.4): 1.7380192
• Log P: 1.9133356
• 摩尔折射率: 111.5325 cm^3
• 极化性: 38.120064 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: 1.23
• LOG S: -2.74
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5