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

• ChemBase编号: 413420
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: n1c(nncc1c1c(C)cccc1)NCCC1=CCCCC1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCCC1=CCCCC1
• InChI: InChI=1S/C18H22N4/c1-14-7-5-6-10-16(14)17-13-20-22-18(21-17)19-12-11-15-8-3-2-4-9-15/h5-8,10,13H,2-4,9,11-12H2,1H3,(H,19,21,22)
• InChIKey: DPCINEIHIZOVHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.777703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.843211
• LogD (pH = 7.4): 3.8433435
• Log P: 3.8433454
• 摩尔折射率: 93.8038 cm^3
• 极化性: 35.325096 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: 4.83
• LOG S: -5.22
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5