N-[(5-methylthiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

• ChemBase编号: 503228
• 分子式: C16H13F3N4S
• 平均质量: 350.3614296
• 单一同位素质量: 350.0813021
• SMILES: C(c1cc(c2nc(nnc2)NCc2sc(cc2)C)ccc1)(F)(F)F
• Canonical SMILES: Cc1ccc(s1)CNc1nncc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4S/c1-10-5-6-13(24-10)8-20-15-22-14(9-21-23-15)11-3-2-4-12(7-11)16(17,18)19/h2-7,9H,8H2,1H3,(H,20,22,23)
• InChIKey: AGFGNMZOOQUQDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
• 别名: N-[(5-methyl-2-thienyl)methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.388499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.415566
• LogD (pH = 7.4): 4.4156637
• Log P: 4.415669
• 摩尔折射率: 90.0221 cm^3
• 极化性: 32.624588 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 4.42
• LOG S: -6.21
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 4