2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide

• ChemBase编号: 4859
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(ccc2c(c1)nc([nH]2)c1c(O)c([nH]n1)c1ccccc1)C(=N)N
• Canonical SMILES: Oc1c([nH]nc1c1nc2c([nH]1)ccc(c2)C(=N)N)c1ccccc1
• InChI: InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23)
• InChIKey: CKSIVONWCYACAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
• IUPAC传统名: 2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide
• 别名: 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

登记号

• PubChem SID: 99443678; 160968291
• PubChem CID: 6420178

理论计算性质

JChem

• Acid pKa: 6.805909
• 质子受体: 5
• 质子供体: 5
• LogD (pH = 5.5): 1.1013404
• LogD (pH = 7.4): 2.3110795
• Log P: 2.377821
• 摩尔折射率: 112.0526 cm^3
• 极化性: 37.023647 Å^3
• 极化表面积: 127.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.2
• LOG S: -3.99
• 溶解度: 3.24e-02 g/l

详细说明

DrugBank - DB07207

Drug information: experimental