2-methyl-4-{3-methyl-5-[(pyridin-4-ylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 752839
• 分子式: C15H15N5S
• 平均质量: 297.3781
• 单一同位素质量: 297.10481651
• SMILES: n1(c(nc(n1)C)CSc1ccncc1)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CSc1ccncc1)C
• InChI: InChI=1S/C15H15N5S/c1-11-9-13(3-8-17-11)20-15(18-12(2)19-20)10-21-14-4-6-16-7-5-14/h3-9H,10H2,1-2H3
• InChIKey: NGJOTIYTRLYZSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18196395
• LogD (pH = 7.4): 1.0831717
• Log P: 1.77555
• 摩尔折射率: 85.342 cm^3
• 极化性: 32.730278 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: 1.5
• LOG S: -2.65
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4