4-{1-[3-(3-methyl-1H-pyrazol-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyridine

• ChemBase编号: 550632
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1c(c(n(c1)CCCn1nc(cc1)C)c1ccncc1)c1ccccc1
• Canonical SMILES: Cc1ccn(n1)CCCn1cnc(c1c1ccncc1)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-17-10-15-26(24-17)14-5-13-25-16-23-20(18-6-3-2-4-7-18)21(25)19-8-11-22-12-9-19/h2-4,6-12,15-16H,5,13-14H2,1H3
• InChIKey: DENUOWGMAZCLPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(3-methyl-1H-pyrazol-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 4-{3-[3-(3-methylpyrazol-1-yl)propyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 4-{1-[3-(3-methyl-1H-pyrazol-1-yl)propyl]-4-phenyl-1H-imidazol-5-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.592758
• LogD (pH = 7.4): 2.8770437
• Log P: 2.8819923
• 摩尔折射率: 113.9798 cm^3
• 极化性: 41.767406 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.28
• LOG S: -5.36
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6