7-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine

• ChemBase编号: 688723
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C1(Nc2c(C3C1CC=C3)cccc2)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(C1Nc2ccccc2C2C1CC=C2)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C19H20N4O/c24-19(22-8-9-23-12-20-10-13(23)11-22)18-16-6-3-5-14(16)15-4-1-2-7-17(15)21-18/h1-5,7,10,12,14,16,18,21H,6,8-9,11H2
• InChIKey: CXWVBRKPVPJPCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
• IUPAC传统名: 7-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carbonyl}-5H,6H,8H-imidazo[1,5-a]pyrazine
• 别名: 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

理论计算性质

JChem

• Acid pKa: 15.051836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.63667846
• LogD (pH = 7.4): 1.0780832
• Log P: 1.1098986
• 摩尔折射率: 94.9161 cm^3
• 极化性: 35.065845 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.47
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 1