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

• ChemBase编号: 380789
• 分子式: C17H13N5S
• 平均质量: 319.38362
• 单一同位素质量: 319.08916644
• SMILES: n1c(n[nH]c1Cc1nc(sc1)c1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)c1scc(n1)Cc1[nH]nc(n1)c1ccccn1
• InChI: InChI=1S/C17H13N5S/c1-2-6-12(7-3-1)17-19-13(11-23-17)10-15-20-16(22-21-15)14-8-4-5-9-18-14/h1-9,11H,10H2,(H,20,21,22)
• InChIKey: HQEQDZCHVPESRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.89273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1826386
• LogD (pH = 7.4): 4.1696515
• Log P: 4.183007
• 摩尔折射率: 110.9023 cm^3
• 极化性: 35.04608 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.17
• LOG S: -4.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4