[(3-chloro-5-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)methylamine

• ChemBase编号: 726719
• 分子式: C12H13ClFN3
• 平均质量: 253.7031232
• 单一同位素质量: 253.07820333
• SMILES: n1c([nH]cc1)CN(Cc1cc(cc(c1)F)Cl)C
• Canonical SMILES: CN(Cc1cc(F)cc(c1)Cl)Cc1[nH]ccn1
• InChI: InChI=1S/C12H13ClFN3/c1-17(8-12-15-2-3-16-12)7-9-4-10(13)6-11(14)5-9/h2-6H,7-8H2,1H3,(H,15,16)
• InChIKey: QYSVSJLUUGYGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloro-5-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• IUPAC传统名: [(3-chloro-5-fluorophenyl)methyl](1H-imidazol-2-ylmethyl)methylamine
• 别名: (3-chloro-5-fluorobenzyl)(1H-imidazol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.382721
• LogD (pH = 7.4): 2.2921805
• Log P: 2.3405588
• 摩尔折射率: 66.5163 cm^3
• 极化性: 25.33276 Å^3
• 极化表面积: 31.92 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: 1
• Log P: 1.91
• LOG S: -1.67
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4