5-(4-cyclohexylphenyl)-N-(1,2-oxazol-3-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 399527
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCc1nocc1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)NCc1nocc1
• InChI: InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)15-6-8-16(9-7-15)18-13-21-23-19(22-18)20-12-17-10-11-25-24-17/h6-11,13-14H,1-5,12H2,(H,20,22,23)
• InChIKey: RPJYXDRQBMWUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylphenyl)-N-(1,2-oxazol-3-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-cyclohexylphenyl)-N-(1,2-oxazol-3-ylmethyl)-1,2,4-triazin-3-amine
• 别名: 5-(4-cyclohexylphenyl)-N-(3-isoxazolylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.84749
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5399554
• LogD (pH = 7.4): 3.5400684
• Log P: 3.540085
• 摩尔折射率: 99.2136 cm^3
• 极化性: 37.404663 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.44
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5