2-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 534332
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1n(c(c(c1C)CCn1c(ncc1)c1ncccc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCn1ccnc1c1ccccn1)C
• InChI: InChI=1S/C17H21N5/c1-4-22-14(3)15(13(2)20-22)8-11-21-12-10-19-17(21)16-7-5-6-9-18-16/h5-7,9-10,12H,4,8,11H2,1-3H3
• InChIKey: ALFGOOVXYFWILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 2-{1-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 2-{1-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3955836
• LogD (pH = 7.4): 2.4000764
• Log P: 2.4001338
• 摩尔折射率: 109.243 cm^3
• 极化性: 33.575573 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.01
• LOG S: -3.07
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5