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

• ChemBase编号: 834073
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: n1c(C2c3c(NC(=O)C2)cc2c(c3)cn[nH]2)c(oc1c1ccccc1)C
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C20H16N4O2/c1-11-19(23-20(26-11)12-5-3-2-4-6-12)15-8-18(25)22-17-9-16-13(7-14(15)17)10-21-24-16/h2-7,9-10,15H,8H2,1H3,(H,21,24)(H,22,25)
• InChIKey: JBBZFGXHEVMUBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.998371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5565822
• LogD (pH = 7.4): 2.556599
• Log P: 2.5566099
• 摩尔折射率: 109.4074 cm^3
• 极化性: 38.24304 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.69
• LOG S: -4.01
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 2