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

• ChemBase编号: 476388
• 分子式: C17H20N4
• 平均质量: 280.3675
• 单一同位素质量: 280.16879666
• SMILES: n1c(nncc1c1ccccc1)NCCC1=CCCCC1
• Canonical SMILES: C1CCC(=CC1)CCNc1nncc(n1)c1ccccc1
• InChI: InChI=1S/C17H20N4/c1-3-7-14(8-4-1)11-12-18-17-20-16(13-19-21-17)15-9-5-2-6-10-15/h2,5-7,9-10,13H,1,3-4,8,11-12H2,(H,18,20,21)
• InChIKey: WJOAYOIXFJFDHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.778879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3297904
• LogD (pH = 7.4): 3.3299222
• Log P: 3.329924
• 摩尔折射率: 88.7626 cm^3
• 极化性: 33.559284 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: 4.63
• LOG S: -4.81
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5