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

• ChemBase编号: 350413
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(n(ccn1)CCn1nccc1)c1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CCn1cccn1
• InChI: InChI=1S/C15H17N5/c1-2-13-4-5-14(17-12-13)15-16-7-9-19(15)10-11-20-8-3-6-18-20/h3-9,12H,2,10-11H2,1H3
• InChIKey: BSLJUZQSTSCQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-{1-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 5-ethyl-2-{1-[2-(pyrazol-1-yl)ethyl]imidazol-2-yl}pyridine
• 别名: 5-ethyl-2-{1-[2-(1H-pyrazol-1-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): 2.456682
• LogD (pH = 7.4): 2.4589422
• Log P: 2.458971
• 摩尔折射率: 99.1168 cm^3
• 极化性: 30.049427 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: 1.67
• LOG S: -2.58
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5