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

• ChemBase编号: 693162
• 分子式: C20H23N5S
• 平均质量: 365.49512
• 单一同位素质量: 365.16741676
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCCc1ncsc1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)NCCc1ncsc1
• InChI: InChI=1S/C20H23N5S/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-12-23-25-20(24-19)21-11-10-18-13-26-14-22-18/h6-9,12-15H,1-5,10-11H2,(H,21,24,25)
• InChIKey: ZWXKRTJRMXARCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.722632
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.070786
• LogD (pH = 7.4): 4.0713377
• Log P: 4.0713453
• 摩尔折射率: 107.6794 cm^3
• 极化性: 40.95831 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.35
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 6