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

• ChemBase编号: 650334
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: n12c(cc(n1)CNC(=O)N[C@@H](c1ccc(cc1)F)C)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)N[C@@H](c1ccc(cc1)F)C)C
• InChI: InChI=1S/C20H28FN5O/c1-14(2)12-25-8-9-26-19(13-25)10-18(24-26)11-22-20(27)23-15(3)16-4-6-17(21)7-5-16/h4-7,10,14-15H,8-9,11-13H2,1-3H3,(H2,22,23,27)/t15-/m1/s1
• InChIKey: JKMPQPRLKWWCLC-OAHLLOKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.027537415
• LogD (pH = 7.4): 1.7958311
• Log P: 2.5352495
• 摩尔折射率: 115.373 cm^3
• 极化性: 39.704586 Å^3
• 极化表面积: 62.19 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: 2
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6