4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 485790
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cc(=O)n2c3c1cccc3CCC2
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H24N4O/c1-2-18-17-13-24(10-8-19(17)23-22-18)12-15-11-20(26)25-9-4-6-14-5-3-7-16(15)21(14)25/h3,5,7,11H,2,4,6,8-10,12-13H2,1H3,(H,22,23)
• InChIKey: BPDLQULLYJJZNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 14.792421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2693147
• LogD (pH = 7.4): 1.9085426
• Log P: 2.264787
• 摩尔折射率: 104.9051 cm^3
• 极化性: 39.029083 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.76
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3