3-chloro-2-[2-(1H-imidazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine

• ChemBase编号: 315090
• 分子式: C11H9ClF3N3
• 平均质量: 275.6574696
• 单一同位素质量: 275.04370964
• SMILES: C(c1cc(c(nc1)CCn1cncc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1CCn1cncc1)C(F)(F)F
• InChI: InChI=1S/C11H9ClF3N3/c12-9-5-8(11(13,14)15)6-17-10(9)1-3-18-4-2-16-7-18/h2,4-7H,1,3H2
• InChIKey: NZJIWPZWAKBOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-[2-(1H-imidazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 3-chloro-2-[2-(imidazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine
• 别名: 3-chloro-2-[2-(1H-imidazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8523955
• LogD (pH = 7.4): 2.3173053
• Log P: 2.3856304
• 摩尔折射率: 61.3209 cm^3
• 极化性: 22.52568 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.11
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4