3-tert-butyl-1-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea

• ChemBase编号: 732476
• 分子式: C17H31N5O
• 平均质量: 321.46094
• 单一同位素质量: 321.25286064
• SMILES: c12n(nc(c1)CNC(=O)NC(C)(C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)NC(C)(C)C)C
• InChI: InChI=1S/C17H31N5O/c1-13(2)11-21-7-6-8-22-15(12-21)9-14(20-22)10-18-16(23)19-17(3,4)5/h9,13H,6-8,10-12H2,1-5H3,(H2,18,19,23)
• InChIKey: WSBIIEWHVWXAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• IUPAC传统名: 3-tert-butyl-1-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• 别名: N-(tert-butyl)-N'-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.876055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4993916
• LogD (pH = 7.4): 0.25400934
• Log P: 1.3654188
• 摩尔折射率: 104.7962 cm^3
• 极化性: 35.973293 Å^3
• 极化表面积: 62.19 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: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.66
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5