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

• ChemBase编号: 782069
• 分子式: C14H13F3N4
• 平均质量: 294.2750296
• 单一同位素质量: 294.1092311
• SMILES: c1(nc(c2ccc(C(F)(F)F)cc2)cnn1)NC1CCC1
• Canonical SMILES: FC(c1ccc(cc1)c1cnnc(n1)NC1CCC1)(F)F
• InChI: InChI=1S/C14H13F3N4/c15-14(16,17)10-6-4-9(5-7-10)12-8-18-21-13(20-12)19-11-2-1-3-11/h4-8,11H,1-3H2,(H,19,20,21)
• InChIKey: ZPJMKIGKUTUDDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.493917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0424662
• LogD (pH = 7.4): 3.0425851
• Log P: 3.042587
• 摩尔折射率: 75.2755 cm^3
• 极化性: 27.401981 Å^3
• 极化表面积: 50.7 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: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.85
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 3