4-{[4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyridine

• ChemBase编号: 724756
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1(c(nnc1)Cc1ccncc1)C(c1ccccc1)C
• Canonical SMILES: CC(n1cnnc1Cc1ccncc1)c1ccccc1
• InChI: InChI=1S/C16H16N4/c1-13(15-5-3-2-4-6-15)20-12-18-19-16(20)11-14-7-9-17-10-8-14/h2-10,12-13H,11H2,1H3
• InChIKey: KQWJRRAQRKXVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyridine
• IUPAC传统名: 4-{[4-(1-phenylethyl)-1,2,4-triazol-3-yl]methyl}pyridine
• 别名: 4-{[4-(1-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.940303
• LogD (pH = 7.4): 1.9979807
• Log P: 1.9987805
• 摩尔折射率: 80.1628 cm^3
• 极化性: 29.920626 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.67
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4