3-cyclopropyl-5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-1-phenyl-1H-1,2,4-triazole

• ChemBase编号: 704936
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)c1cc(c2c(n(nc2)C)C)on1
• Canonical SMILES: Cn1ncc(c1C)c1onc(c1)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H18N6O/c1-12-15(11-20-24(12)2)17-10-16(23-26-17)19-21-18(13-8-9-13)22-25(19)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9H2,1-2H3
• InChIKey: HEGSDWOEKZXMGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2-oxazol-3-yl]-1-phenyl-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazol-3-yl]-1-phenyl-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[5-(1,5-dimethyl-1H-pyrazol-4-yl)isoxazol-3-yl]-1-phenyl-1H-1,2,4-triazole

理论计算性质

JChem

• LogD (pH = 5.5): 3.485337
• LogD (pH = 7.4): 3.4854248
• Log P: 3.485426
• 摩尔折射率: 120.8558 cm^3
• 极化性: 38.816128 Å^3
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 3.16
• LOG S: -4.43
• 极化表面积: 74.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0