[1-(4-{1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine

• ChemBase编号: 558486
• 分子式: C20H21FN6
• 平均质量: 364.4193432
• 单一同位素质量: 364.18117292
• SMILES: n1nc(cn1Cc1nc2c([nH]1)ccc(c2)F)c1ccc(C(N(C)C)C)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1nnn(c1)Cc1nc2c([nH]1)ccc(c2)F)C)C
• InChI: InChI=1S/C20H21FN6/c1-13(26(2)3)14-4-6-15(7-5-14)19-11-27(25-24-19)12-20-22-17-9-8-16(21)10-18(17)23-20/h4-11,13H,12H2,1-3H3,(H,22,23)
• InChIKey: LGPQTUDHFMNHIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-{1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine
• IUPAC传统名: [1-(4-{1-[(5-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3-triazol-4-yl}phenyl)ethyl]dimethylamine
• 别名: 1-(4-{1-[(5-fluoro-1H-benzimidazol-2-yl)methyl]-1H-1,2,3-triazol-4-yl}phenyl)-N,N-dimethylethanamine

理论计算性质

JChem

• Acid pKa: 11.904126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18710713
• LogD (pH = 7.4): 2.0524428
• Log P: 3.6378772
• 摩尔折射率: 114.1106 cm^3
• 极化性: 41.43566 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 3.07
• LOG S: -3.47
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 5