2-[5-(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

• ChemBase编号: 442193
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c(nc(n1)c1ccccc1)C1(ON=C(C1)C)C)c1ncccc1C
• Canonical SMILES: CC1=NOC(C1)(C)c1nc(nn1c1ncccc1C)c1ccccc1
• InChI: InChI=1S/C19H19N5O/c1-13-8-7-11-20-17(13)24-18(19(3)12-14(2)23-25-19)21-16(22-24)15-9-5-4-6-10-15/h4-11H,12H2,1-3H3
• InChIKey: JSLMVIHSNBEMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,5-dimethyl-4,5-dihydro-1,2-oxazol-5-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine
• IUPAC传统名: 2-[5-(3,5-dimethyl-4H-1,2-oxazol-5-yl)-3-phenyl-1,2,4-triazol-1-yl]-3-methylpyridine
• 别名: 2-[5-(3,5-dimethyl-4,5-dihydroisoxazol-5-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]-3-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5880027
• LogD (pH = 7.4): 4.6174893
• Log P: 4.6178784
• 摩尔折射率: 107.182 cm^3
• 极化性: 36.889416 Å^3
• 极化表面积: 65.19 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: 3.19
• LOG S: -4.36
• 极化表面积: 65.19 Å^2
• 可自由旋转的化学键: 3