1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

• ChemBase编号: 614293
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nnn(c1)CC1ON=C(C1)CC)c1c(n2nccc2)ccc(c1)C
• Canonical SMILES: CCC1=NOC(C1)Cn1nnc(c1)c1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-3-14-10-15(25-21-14)11-23-12-17(20-22-23)16-9-13(2)5-6-18(16)24-8-4-7-19-24/h4-9,12,15H,3,10-11H2,1-2H3
• InChIKey: ABLHUTWOSBAVRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4-[5-methyl-2-(pyrazol-1-yl)phenyl]-1,2,3-triazole
• 别名: 1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6647902
• LogD (pH = 7.4): 3.6732764
• Log P: 3.6733856
• 摩尔折射率: 106.4527 cm^3
• 极化性: 37.71992 Å^3
• 极化表面积: 70.12 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: 5
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.43
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5