2-tert-butyl-6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol

• ChemBase编号: 606916
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c12n(cnc2)CCN(C1)Cc1c(c(C(C)(C)C)ccc1)O
• Canonical SMILES: Oc1c(cccc1C(C)(C)C)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H23N3O/c1-17(2,3)15-6-4-5-13(16(15)21)10-19-7-8-20-12-18-9-14(20)11-19/h4-6,9,12,21H,7-8,10-11H2,1-3H3
• InChIKey: KXTAPWUNBHGHON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol
• IUPAC传统名: 2-tert-butyl-6-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol
• 别名: 2-tert-butyl-6-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.364689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2993764
• LogD (pH = 7.4): 2.540908
• Log P: 2.734289
• 摩尔折射率: 85.6201 cm^3
• 极化性: 32.709793 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.21
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3