{[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 550361
• 分子式: C15H14ClFN4O
• 平均质量: 320.7492632
• 单一同位素质量: 320.08401699
• SMILES: c1(c2c(cc(cc2)Cl)F)oc(cc1)CNC(c1ncn[nH]1)C
• Canonical SMILES: Clc1ccc(c(c1)F)c1ccc(o1)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C15H14ClFN4O/c1-9(15-19-8-20-21-15)18-7-11-3-5-14(22-11)12-4-2-10(16)6-13(12)17/h2-6,8-9,18H,7H2,1H3,(H,19,20,21)
• InChIKey: YROJMIXGPQFQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: {[5-(4-chloro-2-fluorophenyl)furan-2-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-{[5-(4-chloro-2-fluorophenyl)-2-furyl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.236134
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1657054
• LogD (pH = 7.4): 2.8090405
• Log P: 2.8898826
• 摩尔折射率: 83.0268 cm^3
• 极化性: 32.262676 Å^3
• 极化表面积: 66.74 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -2.82
• 极化表面积: 66.74 Å^2
• 可自由旋转的化学键: 5