1-phenyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-pyrazole

• ChemBase编号: 502859
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2n(ccn2)CCn2nccc2)n(ncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nccc1c1nccn1CCn1cccn1
• InChI: InChI=1S/C17H16N6/c1-2-5-15(6-3-1)23-16(7-9-20-23)17-18-10-12-21(17)13-14-22-11-4-8-19-22/h1-12H,13-14H2
• InChIKey: CUMLXVSJQPQZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-pyrazole
• IUPAC传统名: 1-phenyl-5-{1-[2-(pyrazol-1-yl)ethyl]imidazol-2-yl}pyrazole
• 别名: 1-phenyl-5-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}-1H-pyrazole

理论计算性质

JChem

• Log P: 2.3386226
• 摩尔折射率: 110.2427 cm^3
• 极化性: 34.422417 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0850828
• LogD (pH = 7.4): 2.333978

Provided by Chembridge

• Log P: 1.46
• LOG S: -2.67
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0