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

• ChemBase编号: 352086
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1cc(no1)C(C)C
• Canonical SMILES: Cc1nn(c(n1)c1onc(c1)C(C)C)c1ccnc(c1)C
• InChI: InChI=1S/C15H17N5O/c1-9(2)13-8-14(21-19-13)15-17-11(4)18-20(15)12-5-6-16-10(3)7-12/h5-9H,1-4H3
• InChIKey: RVIDOSMPDRMTPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-methyl-5-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H-1,2,4-triazol-1-yl}pyridine
• IUPAC传统名: 4-[5-(3-isopropyl-1,2-oxazol-5-yl)-3-methyl-1,2,4-triazol-1-yl]-2-methylpyridine
• 别名: 4-[5-(3-isopropylisoxazol-5-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1054486
• LogD (pH = 7.4): 1.983454
• Log P: 2.5802295
• 摩尔折射率: 90.8668 cm^3
• 极化性: 30.866545 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.56
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 3