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

• ChemBase编号: 687597
• 分子式: C12H11ClF3N3
• 平均质量: 289.6840496
• 单一同位素质量: 289.05935971
• SMILES: C(c1cc(c(nc1)CCCn1cncc1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1CCCn1cncc1)C(F)(F)F
• InChI: InChI=1S/C12H11ClF3N3/c13-10-6-9(12(14,15)16)7-18-11(10)2-1-4-19-5-3-17-8-19/h3,5-8H,1-2,4H2
• InChIKey: HTGGOTOQATVHLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1404016
• LogD (pH = 7.4): 2.605579
• Log P: 2.6742916
• 摩尔折射率: 66.0759 cm^3
• 极化性: 24.325127 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.81
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5