7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 689096
• 分子式: C14H15ClFN3O
• 平均质量: 295.7398032
• 单一同位素质量: 295.08876802
• SMILES: c12n(cnc2)CCN(C1)Cc1cc(c(c(c1)Cl)OC)F
• Canonical SMILES: COc1c(F)cc(cc1Cl)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C14H15ClFN3O/c1-20-14-12(15)4-10(5-13(14)16)7-18-2-3-19-9-17-6-11(19)8-18/h4-6,9H,2-3,7-8H2,1H3
• InChIKey: BPGTUUHGCJJDLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 7-(3-chloro-5-fluoro-4-methoxybenzyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.32889
• LogD (pH = 7.4): 1.9273175
• Log P: 2.0818732
• 摩尔折射率: 76.4577 cm^3
• 极化性: 28.93526 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 0.85
• LOG S: -1.07
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 3