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

• ChemBase编号: 530707
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(nc(n(n1)CC)CCc1nc(no1)c1ccncc1)c1nc(sc1)C
• Canonical SMILES: CCn1nc(nc1CCc1onc(n1)c1ccncc1)c1csc(n1)C
• InChI: InChI=1S/C17H17N7OS/c1-3-24-14(20-17(22-24)13-10-26-11(2)19-13)4-5-15-21-16(23-25-15)12-6-8-18-9-7-12/h6-10H,3-5H2,1-2H3
• InChIKey: KKNAAFIYFRVBLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8751664
• LogD (pH = 7.4): 2.8758059
• Log P: 2.8758142
• 摩尔折射率: 130.6316 cm^3
• 极化性: 37.3338 Å^3
• 极化表面积: 95.41 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: 7
• 质子供体: 0
• Log P: 2.36
• LOG S: -3.89
• 极化表面积: 95.41 Å^2
• 可自由旋转的化学键: 6