5-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-1,2,3-triazol-4-yl}-2-methoxypyridine

• ChemBase编号: 736017
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(noc1C1CCCC1)Cn1nnc(c1)c1cnc(cc1)OC
• Canonical SMILES: COc1ccc(cn1)c1nnn(c1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H18N6O2/c1-23-15-7-6-12(8-17-15)13-9-22(21-19-13)10-14-18-16(24-20-14)11-4-2-3-5-11/h6-9,11H,2-5,10H2,1H3
• InChIKey: CZUPNHLURPHYKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8334033
• LogD (pH = 7.4): 2.8334968
• Log P: 2.833498
• 摩尔折射率: 98.4837 cm^3
• 极化性: 33.72239 Å^3
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.08
• 极化表面积: 91.75 Å^2
• 可自由旋转的化学键: 5