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

• ChemBase编号: 708992
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(nnn(c1)C(c1nccc(c1)C)CC)c1n(ccn1)C
• Canonical SMILES: CCC(n1nnc(c1)c1nccn1C)c1nccc(c1)C
• InChI: InChI=1S/C15H18N6/c1-4-14(12-9-11(2)5-6-16-12)21-10-13(18-19-21)15-17-7-8-20(15)3/h5-10,14H,4H2,1-3H3
• InChIKey: NONAHMLFTFWXSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.501138
• LogD (pH = 7.4): 2.7256315
• Log P: 2.7290373
• 摩尔折射率: 101.8921 cm^3
• 极化性: 31.018255 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 0.52
• LOG S: -0.4
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4