2-{5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine

• ChemBase编号: 351355
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(n(nc(n1)C(C)C)c1nc(ccc1)C)c1cc(c2c(n(nc2)C)C)on1
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1c1noc(c1)c1cnn(c1C)C)C(C)C
• InChI: InChI=1S/C19H21N7O/c1-11(2)18-22-19(26(23-18)17-8-6-7-12(3)21-17)15-9-16(27-24-15)14-10-20-25(5)13(14)4/h6-11H,1-5H3
• InChIKey: UZYGFQGEMZCTMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl}-6-methylpyridine
• IUPAC传统名: 2-{5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-3-isopropyl-1,2,4-triazol-1-yl}-6-methylpyridine
• 别名: 2-{5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]-3-isopropyl-1H-1,2,4-triazol-1-yl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.548889
• LogD (pH = 7.4): 3.5491922
• Log P: 3.549196
• 摩尔折射率: 125.4061 cm^3
• 极化性: 39.73539 Å^3
• 极化表面积: 87.45 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: 6
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.77
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 4