(2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile

• ChemBase编号: 4012
• 分子式: C16H13N7
• 平均质量: 303.32132
• 单一同位素质量: 303.12324345
• SMILES: N(c1ccccc1)c1ccc(cc1)N/C=C(/C#N)\c1n[nH]nn1
• Canonical SMILES: N#C/C(=C/Nc1ccc(cc1)Nc1ccccc1)/c1n[nH]nn1
• InChI: InChI=1S/C16H13N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H,(H,20,21,22,23)/b12-11-
• InChIKey: FLPLCJJGNZGOAW-QXMHVHEDSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile
• IUPAC传统名: (2Z)-3-{[4-(phenylamino)phenyl]amino}-2-(2H-1,2,3,4-tetrazol-5-yl)prop-2-enenitrile
• 别名: 3-(4-Phenylamino-Phenylamino)-2-(1h-Tetrazol-5-Yl)-Acrylonitrile

登记号

• PubChem SID: 46506902; 160967447
• PubChem CID: 5288260

理论计算性质

JChem

• Acid pKa: 6.754188
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.1755528
• LogD (pH = 7.4): 2.5151994
• Log P: 3.198597
• 摩尔折射率: 90.7892 cm^3
• 极化性: 32.04502 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.83
• LOG S: -3.91
• 溶解度: 3.77e-02 g/l

详细说明

DrugBank - DB04430

Drug information: experimental