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

• ChemBase编号: 779563
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: n12nc(cc1CNCC2)CNC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H21N5O2/c1-2-23-15-6-4-3-5-14(15)19-16(22)18-10-12-9-13-11-17-7-8-21(13)20-12/h3-6,9,17H,2,7-8,10-11H2,1H3,(H2,18,19,22)
• InChIKey: ATYAZIMYPHQAIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.966427
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2540284
• LogD (pH = 7.4): 0.41427052
• Log P: 0.84085345
• 摩尔折射率: 99.8565 cm^3
• 极化性: 33.354076 Å^3
• 极化表面积: 80.21 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: 4
• 质子供体: 3
• Log P: 0.41
• LOG S: -1.85
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5