2-N,4-N-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine

• ChemBase编号: 5963
• 分子式: C17H14N6
• 平均质量: 302.33326
• 单一同位素质量: 302.12799448
• SMILES: n1ccc2n1c(nc(n2)Nc1ccccc1)Nc1ccccc1
• Canonical SMILES: c1ccc(cc1)Nc1nc(Nc2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)
• InChIKey: LLYYAUZAGCZEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-N,4-N-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• IUPAC传统名: 2-N,4-N-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
• 别名: N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE

登记号

• PubChem SID: 99444811; 160969388
• PubChem CID: 24779674

理论计算性质

JChem

• Acid pKa: 11.991045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.20903
• LogD (pH = 7.4): 4.209326
• Log P: 4.2093406
• 摩尔折射率: 99.3394 cm^3
• 极化性: 32.955704 Å^3
• 极化表面积: 67.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.51
• LOG S: -4.31
• 溶解度: 1.47e-02 g/l

详细说明

DrugBank - DB08340

Drug information: experimental