ethyl 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 474760
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C16H20N4O3/c1-4-23-16(22)14-10(2)13(11(3)18-14)15(21)19-5-6-20-9-17-7-12(20)8-19/h7,9,18H,4-6,8H2,1-3H3
• InChIKey: ABBQAVVCZLDZAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-3,5-dimethyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

理论计算性质

JChem

• Acid pKa: 11.166807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4494431
• LogD (pH = 7.4): 0.8906737
• Log P: 0.92254645
• 摩尔折射率: 86.9035 cm^3
• 极化性: 31.926598 Å^3
• 极化表面积: 80.22 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: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.07
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 4