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

• ChemBase编号: 751690
• 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)Nc1c(OC)cccc1)CN(CC2)CC(C)C
• Canonical SMILES: COc1ccccc1NC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)12-23-8-9-24-16(13-23)10-15(22-24)11-20-19(25)21-17-6-4-5-7-18(17)26-3/h4-7,10,14H,8-9,11-13H2,1-3H3,(H2,20,21,25)
• InChIKey: YYFUCLDPSRZTBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.972635
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39631468
• LogD (pH = 7.4): 1.3719684
• Log P: 2.1113966
• 摩尔折射率: 114.1468 cm^3
• 极化性: 38.869713 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 1.72
• LOG S: -3.27
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6