N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-(naphthalen-1-yl)-1,2,4-triazin-3-amine

• ChemBase编号: 347902
• 分子式: C17H15N7
• 平均质量: 317.3479
• 单一同位素质量: 317.13889352
• SMILES: n1nc([nH]c1CNc1nc(c2c3c(ccc2)cccc3)cnn1)C
• Canonical SMILES: Cc1nnc([nH]1)CNc1nncc(n1)c1cccc2c1cccc2
• InChI: InChI=1S/C17H15N7/c1-11-20-16(23-22-11)10-18-17-21-15(9-19-24-17)14-8-4-6-12-5-2-3-7-13(12)14/h2-9H,10H2,1H3,(H,18,21,24)(H,20,22,23)
• InChIKey: JRHIJRYDZLYJSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.261745
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0850793
• LogD (pH = 7.4): 1.0853237
• Log P: 1.0858647
• 摩尔折射率: 95.4911 cm^3
• 极化性: 36.415245 Å^3
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -4.38
• 极化表面积: 92.27 Å^2
• 可自由旋转的化学键: 4