(5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(propan-2-yloxy)phenyl)methanol

• ChemBase编号: 428882
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12n(cnc2)CCN(C1)Cc1cc(c(OC(C)C)cc1)CO
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H23N3O2/c1-13(2)22-17-4-3-14(7-15(17)11-21)9-19-5-6-20-12-18-8-16(20)10-19/h3-4,7-8,12-13,21H,5-6,9-11H2,1-2H3
• InChIKey: WPYYQIQODIPFBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-(propan-2-yloxy)phenyl)methanol
• IUPAC传统名: (5-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-2-isopropoxyphenyl)methanol
• 别名: [5-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)-2-isopropoxyphenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.671661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56834537
• LogD (pH = 7.4): 1.1366575
• Log P: 1.3411598
• 摩尔折射率: 87.4198 cm^3
• 极化性: 33.46717 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 0.44
• LOG S: -0.77
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5