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

• ChemBase编号: 681714
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n12c(cc(n1)CNC(=O)NCc1ccc(cc1)OC)CN(CC2)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)NCc1nn2c(c1)CN(CC2)CC(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15(2)13-24-8-9-25-18(14-24)10-17(23-25)12-22-20(26)21-11-16-4-6-19(27-3)7-5-16/h4-7,10,15H,8-9,11-14H2,1-3H3,(H2,21,22,26)
• InChIKey: UNRUMJBLZBQIEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.57678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6894108
• LogD (pH = 7.4): 1.0788829
• Log P: 1.8183013
• 摩尔折射率: 117.201 cm^3
• 极化性: 40.717373 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -3.1
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7