3-(2-chlorophenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-5-methyl-1,2-oxazole

• ChemBase编号: 330985
• 分子式: C17H15ClN4O2
• 平均质量: 342.7796
• 单一同位素质量: 342.08835342
• SMILES: c1(c(noc1C)c1c(Cl)cccc1)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1Cl)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H15ClN4O2/c1-11-15(16(20-24-11)13-4-2-3-5-14(13)18)17(23)21-6-7-22-10-19-8-12(22)9-21/h2-5,8,10H,6-7,9H2,1H3
• InChIKey: AAFHQKOOHXDSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(2-chlorophenyl)-4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-5-methyl-1,2-oxazole
• 别名: 7-{[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl}-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): 1.5775176
• LogD (pH = 7.4): 2.0188131
• Log P: 2.0506206
• 摩尔折射率: 91.4631 cm^3
• 极化性: 34.967598 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.75
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 2