5-(4-cyclohexylphenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 817086
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)CNc1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C21H25N5O/c1-2-18-12-19(27-26-18)13-22-21-24-20(14-23-25-21)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-12,14-15H,2-7,13H2,1H3,(H,22,24,25)
• InChIKey: AHBIVZTUEGAECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylphenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-cyclohexylphenyl)-N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(4-cyclohexylphenyl)-N-[(3-ethyl-5-isoxazolyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.595536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.2103887
• LogD (pH = 7.4): 4.210492
• Log P: 4.2105203
• 摩尔折射率: 108.8317 cm^3
• 极化性: 41.01027 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -6.51
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5