5-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 828344
• 分子式: C14H14N6O
• 平均质量: 282.30056
• 单一同位素质量: 282.1229091
• SMILES: c1(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1cc1cn[nH]c1c2
• InChI: InChI=1S/C14H14N6O/c1-2-20-14(15-7-17-20)10-4-13(21)18-12-5-11-8(3-9(10)12)6-16-19-11/h3,5-7,10H,2,4H2,1H3,(H,16,19)(H,18,21)
• InChIKey: HWTBHOQKMRWVBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-1,2,4-triazol-5-yl)-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-(2-ethyl-1,2,4-triazol-3-yl)-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-(1-ethyl-1H-1,2,4-triazol-5-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

Provided by Chembridge

• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -1.96

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 11.998598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.48014274
• LogD (pH = 7.4): 0.4802181
• Log P: 0.48022985
• 摩尔折射率: 91.122 cm^3
• 极化性: 29.75103 Å^3
• 极化表面积: 88.49 Å^2