1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4-methylphenyl)-3-phenylpropan-1-one

• ChemBase编号: 641256
• 分子式: C22H23N3O
• 平均质量: 345.43752
• 单一同位素质量: 345.18411237
• SMILES: c12n(cnc2)CCN(C(=O)CC(c2ccc(cc2)C)c2ccccc2)C1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)CC(=O)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C22H23N3O/c1-17-7-9-19(10-8-17)21(18-5-3-2-4-6-18)13-22(26)24-11-12-25-16-23-14-20(25)15-24/h2-10,14,16,21H,11-13,15H2,1H3
• InChIKey: DIAYNQDOEAIHHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4-methylphenyl)-3-phenylpropan-1-one
• IUPAC传统名: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-(4-methylphenyl)-3-phenylpropan-1-one
• 别名: 7-[3-(4-methylphenyl)-3-phenylpropanoyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7352476
• LogD (pH = 7.4): 3.1765573
• Log P: 3.208372
• 摩尔折射率: 103.6396 cm^3
• 极化性: 39.632694 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.47
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4