3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase编号: 494883
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(c1c(C)[nH]c2c1C(=O)CCC2)N1CCn2c(C1)cnc2
• InChI: InChI=1S/C16H18N4O2/c1-10-14(15-12(18-10)3-2-4-13(15)21)16(22)19-5-6-20-9-17-7-11(20)8-19/h7,9,18H,2-6,8H2,1H3
• InChIKey: KBMQQICFEIWEQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC传统名: 3-{5H,6H,8H-imidazo[1,5-a]pyrazine-7-carbonyl}-2-methyl-1,5,6,7-tetrahydroindol-4-one
• 别名: 3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylcarbonyl)-2-methyl-1,5,6,7-tetrahydro-4H-indol-4-one

理论计算性质

JChem

• Acid pKa: 11.889568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27229115
• LogD (pH = 7.4): 0.1689916
• Log P: 0.20081154
• 摩尔折射率: 83.5111 cm^3
• 极化性: 30.563135 Å^3
• 极化表面积: 70.99 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: 3
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.34
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 1