11-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 780432
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: c1(c2nc3c([nH]2)cc2[nH]c(=O)[nH]c2c3)c(n(nc1C)C)N1CCOCC1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C17H19N7O2/c1-9-14(16(23(2)22-9)24-3-5-26-6-4-24)15-18-10-7-12-13(8-11(10)19-15)21-17(25)20-12/h7-8H,3-6H2,1-2H3,(H,18,19)(H2,20,21,25)
• InChIKey: GDIQALHYHASYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-[1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-yl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-(1,3-dimethyl-5-morpholin-4-yl-1H-pyrazol-4-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.723563
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9883909
• LogD (pH = 7.4): 0.9942439
• Log P: 0.9945024
• 摩尔折射率: 120.2582 cm^3
• 极化性: 37.151585 Å^3
• 极化表面积: 100.1 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: 3
• Log P: 1.46
• LOG S: -4.14
• 极化表面积: 107.62 Å^2
• 可自由旋转的化学键: 2