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

• ChemBase编号: 368268
• 分子式: C18H15N5S
• 平均质量: 333.4102
• 单一同位素质量: 333.10481651
• SMILES: n1c(nncc1c1cc2c(cc1)cccc2)NCCc1ncsc1
• Canonical SMILES: n1nc(NCCc2cscn2)nc(c1)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H15N5S/c1-2-4-14-9-15(6-5-13(14)3-1)17-10-21-23-18(22-17)19-8-7-16-11-24-12-20-16/h1-6,9-12H,7-8H2,(H,19,22,23)
• InChIKey: VTHDHEXBPOGUQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.719009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9453013
• LogD (pH = 7.4): 2.9458258
• Log P: 2.9458327
• 摩尔折射率: 97.938 cm^3
• 极化性: 38.2495 Å^3
• 极化表面积: 63.59 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: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.1
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5