4-methyl-2-(5-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-phenyl-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 600786
• 分子式: C18H18N8S
• 平均质量: 378.45412
• 单一同位素质量: 378.13751362
• SMILES: n1(nc(nc1CCSc1n(nnn1)C)c1ccccc1)c1nccc(c1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1CCSc1nnnn1C)c1ccccc1
• InChI: InChI=1S/C18H18N8S/c1-13-8-10-19-16(12-13)26-15(9-11-27-18-21-23-24-25(18)2)20-17(22-26)14-6-4-3-5-7-14/h3-8,10,12H,9,11H2,1-2H3
• InChIKey: AYUHRJQTXXTPDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(5-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-phenyl-1H-1,2,4-triazol-1-yl)pyridine
• IUPAC传统名: 4-methyl-2-(5-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3-phenyl-1,2,4-triazol-1-yl)pyridine
• 别名: 4-methyl-2-(5-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-3-phenyl-1H-1,2,4-triazol-1-yl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.2294893
• LogD (pH = 7.4): 4.2297196
• Log P: 4.2297225
• 摩尔折射率: 130.5997 cm^3
• 极化性: 40.094147 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.64
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6