[(4-fluorophenyl)[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]dimethylamine

• ChemBase编号: 774105
• 分子式: C19H21FN4
• 平均质量: 324.3952432
• 单一同位素质量: 324.17502491
• SMILES: c1(nc(n[nH]1)CCc1ccccc1)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)c1[nH]nc(n1)CCc1ccccc1)C
• InChI: InChI=1S/C19H21FN4/c1-24(2)18(15-9-11-16(20)12-10-15)19-21-17(22-23-19)13-8-14-6-4-3-5-7-14/h3-7,9-12,18H,8,13H2,1-2H3,(H,21,22,23)
• InChIKey: AQVFWNHQEUWWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl]dimethylamine
• IUPAC传统名: [(4-fluorophenyl)[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl]dimethylamine
• 别名: 1-(4-fluorophenyl)-N,N-dimethyl-1-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methanamine

理论计算性质

JChem

• Acid pKa: 7.9428406
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8975596
• LogD (pH = 7.4): 4.3976974
• Log P: 4.4340014
• 摩尔折射率: 95.3108 cm^3
• 极化性: 35.66169 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.26
• LOG S: -3.34
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6