3-[(2,5-dimethylphenyl)[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl]pyridine

• ChemBase编号: 407864
• 分子式: C19H17N5S
• 平均质量: 347.43678
• 单一同位素质量: 347.12046657
• SMILES: n1(nnc(c1)c1nccs1)C(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(n1nnc(c1)c1nccs1)c1cccnc1)C
• InChI: InChI=1S/C19H17N5S/c1-13-5-6-14(2)16(10-13)18(15-4-3-7-20-11-15)24-12-17(22-23-24)19-21-8-9-25-19/h3-12,18H,1-2H3
• InChIKey: ZIAQVLSQWHNOCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,5-dimethylphenyl)[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl]pyridine
• IUPAC传统名: 3-[(2,5-dimethylphenyl)[4-(1,3-thiazol-2-yl)-1,2,3-triazol-1-yl]methyl]pyridine
• 别名: 3-{(2,5-dimethylphenyl)[4-(1,3-thiazol-2-yl)-1H-1,2,3-triazol-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.31227
• LogD (pH = 7.4): 4.40615
• Log P: 4.407527
• 摩尔折射率: 120.0773 cm^3
• 极化性: 37.9061 Å^3
• 极化表面积: 56.49 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: 3.57
• LOG S: -3.48
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4