3-methyl-2-(4H-1,2,4-triazol-4-yl)-5-(2,4,6-trimethylphenyl)pyridine

• ChemBase编号: 379855
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: n1(c2ncc(c3c(cc(cc3C)C)C)cc2C)cnnc1
• Canonical SMILES: Cc1cc(C)c(c(c1)C)c1cnc(c(c1)C)n1cnnc1
• InChI: InChI=1S/C17H18N4/c1-11-5-12(2)16(13(3)6-11)15-7-14(4)17(18-8-15)21-9-19-20-10-21/h5-10H,1-4H3
• InChIKey: UIXJCLRUBMAGGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-(4H-1,2,4-triazol-4-yl)-5-(2,4,6-trimethylphenyl)pyridine
• IUPAC传统名: 3-methyl-2-(1,2,4-triazol-4-yl)-5-(2,4,6-trimethylphenyl)pyridine
• 别名: 5-mesityl-3-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8424356
• LogD (pH = 7.4): 3.8535116
• Log P: 3.8536546
• 摩尔折射率: 97.6802 cm^3
• 极化性: 33.00538 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.33
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2