5-{2-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazol-3-ol

• ChemBase编号: 502266
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1n(c(nc1C1CC1)CCc1cc(no1)O)c1cc(ncc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1CCc1onc(c1)O)C1CC1
• InChI: InChI=1S/C16H17N5O2/c1-10-8-12(6-7-17-10)21-14(18-16(19-21)11-2-3-11)5-4-13-9-15(22)20-23-13/h6-9,11H,2-5H2,1H3,(H,20,22)
• InChIKey: IOONUUIROUMHAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazol-3-ol
• IUPAC传统名: 5-{2-[5-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]ethyl}-1,2-oxazol-3-ol
• 别名: 5-{2-[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 6.2584953
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9313899
• LogD (pH = 7.4): 0.6159596
• Log P: 0.6808777
• 摩尔折射率: 85.5835 cm^3
• 极化性: 31.839663 Å^3
• 极化表面积: 89.86 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 89.86 Å^2
• 可自由旋转的化学键: 5