2-(3-chloro-4-fluorophenyl)-4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridine

• ChemBase编号: 549662
• 分子式: C20H20ClFN4
• 平均质量: 370.8510032
• 单一同位素质量: 370.13605256
• SMILES: c1(c(nc[nH]1)C)CN1CC(c2cc(c3cc(c(cc3)F)Cl)ncc2)CC1
• Canonical SMILES: Fc1ccc(cc1Cl)c1nccc(c1)C1CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H20ClFN4/c1-13-20(25-12-24-13)11-26-7-5-16(10-26)14-4-6-23-19(9-14)15-2-3-18(22)17(21)8-15/h2-4,6,8-9,12,16H,5,7,10-11H2,1H3,(H,24,25)
• InChIKey: UJCYPTLIIPVFGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-fluorophenyl)-4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridine
• IUPAC传统名: 2-(3-chloro-4-fluorophenyl)-4-{1-[(5-methyl-3H-imidazol-4-yl)methyl]pyrrolidin-3-yl}pyridine
• 别名: 2-(3-chloro-4-fluorophenyl)-4-{1-[(4-methyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 14.055675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.031657156
• LogD (pH = 7.4): 1.8798293
• Log P: 3.3142679
• 摩尔折射率: 101.7606 cm^3
• 极化性: 40.012806 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -4.05
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4