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

• ChemBase编号: 726578
• 分子式: C17H13N5
• 平均质量: 287.31862
• 单一同位素质量: 287.11709544
• SMILES: n1(c2cc(c3ccc(c4[nH]ncc4)cc3)ccc2)cnnc1
• Canonical SMILES: c1cc(cc(c1)n1cnnc1)c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C17H13N5/c1-2-15(10-16(3-1)22-11-19-20-12-22)13-4-6-14(7-5-13)17-8-9-18-21-17/h1-12H,(H,18,21)
• InChIKey: QMOCRPZNNKSMEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.037434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2942946
• LogD (pH = 7.4): 2.294581
• Log P: 2.2945945
• 摩尔折射率: 98.0599 cm^3
• 极化性: 35.360237 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.85
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3