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

• ChemBase编号: 675038
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(cc(n1)CNC(=O)N(C)C)CN(CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)11-17-5-7-18(8-6-17)14-25-9-10-26-20(15-25)12-19(23-26)13-22-21(27)24(3)4/h5-8,12,16H,9-11,13-15H2,1-4H3,(H,22,27)
• InChIKey: ROECJKYSRYZHQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.900357
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0200905
• LogD (pH = 7.4): 2.4617114
• Log P: 2.6449232
• 摩尔折射率: 120.6821 cm^3
• 极化性: 41.8041 Å^3
• 极化表面积: 53.4 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 6