4-[4-(1H-imidazol-2-yl)-1-phenyl-1H-pyrazol-3-yl]pyridine

• ChemBase编号: 737419
• 分子式: C17H13N5
• 平均质量: 287.31862
• 单一同位素质量: 287.11709544
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccncc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)n1nc(c(c1)c1[nH]ccn1)c1ccncc1
• InChI: InChI=1S/C17H13N5/c1-2-4-14(5-3-1)22-12-15(17-19-10-11-20-17)16(21-22)13-6-8-18-9-7-13/h1-12H,(H,19,20)
• InChIKey: GVHRRUZOORRIML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)-1-phenyl-1H-pyrazol-3-yl]pyridine
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)-1-phenylpyrazol-3-yl]pyridine
• 别名: 4-[4-(1H-imidazol-2-yl)-1-phenyl-1H-pyrazol-3-yl]pyridine

理论计算性质

JChem

• Acid pKa: 11.96318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.371886
• LogD (pH = 7.4): 2.7710617
• Log P: 2.780768
• 摩尔折射率: 95.0834 cm^3
• 极化性: 34.646824 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: 2.42
• LOG S: -3.36
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3