3-{1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl}benzoic acid

• ChemBase编号: 583599
• 分子式: C17H12N6O2
• 平均质量: 332.31618
• 单一同位素质量: 332.10217365
• SMILES: n1(ncc(c1)c1cc(C(=O)O)ccc1)c1ccc(c2nnn[nH]2)cc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1cnn(c1)c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C17H12N6O2/c24-17(25)13-3-1-2-12(8-13)14-9-18-23(10-14)15-6-4-11(5-7-15)16-19-21-22-20-16/h1-10H,(H,24,25)(H,19,20,21,22)
• InChIKey: WASRWYRJXYVHIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl}benzoic acid
• IUPAC传统名: 3-{1-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrazol-4-yl}benzoic acid
• 别名: 3-{1-[4-(1H-tetrazol-5-yl)phenyl]-1H-pyrazol-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.8336833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.07842184
• LogD (pH = 7.4): -2.1196227
• Log P: 2.6444328
• 摩尔折射率: 104.1743 cm^3
• 极化性: 36.00807 Å^3
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.49
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 4