2-(2,5-dimethylphenoxy)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one

• ChemBase编号: 554899
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)C(Oc2c(ccc(c2)C)C)C)Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N1CCn2c(C1)cnc2)C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-4-5-13(2)16(8-12)22-14(3)17(21)19-6-7-20-11-18-9-15(20)10-19/h4-5,8-9,11,14H,6-7,10H2,1-3H3
• InChIKey: XZHDWCYTLGCGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}propan-1-one
• 别名: 7-[2-(2,5-dimethylphenoxy)propanoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 17.219177
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6346083
• LogD (pH = 7.4): 2.075916
• Log P: 2.1077297
• 摩尔折射率: 85.1703 cm^3
• 极化性: 32.469013 Å^3
• 极化表面积: 47.36 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: 1.54
• LOG S: -2.7
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3