N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 362058
• 分子式: C17H19FN4
• 平均质量: 298.3579632
• 单一同位素质量: 298.15937485
• SMILES: n1c(nncc1c1cc(F)ccc1)NCCC1=CCCCC1
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)NCCC1=CCCCC1
• InChI: InChI=1S/C17H19FN4/c18-15-8-4-7-14(11-15)16-12-20-22-17(21-16)19-10-9-13-5-2-1-3-6-13/h4-5,7-8,11-12H,1-3,6,9-10H2,(H,19,21,22)
• InChIKey: SPKXCDIXIVJVSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-(3-fluorophenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.772364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4725258
• LogD (pH = 7.4): 3.4726245
• Log P: 3.472626
• 摩尔折射率: 88.979 cm^3
• 极化性: 33.161903 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: 4.78
• LOG S: -5.18
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5