3-{5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

• ChemBase编号: 643224
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: n1(nc(c(c1C)CC)C)Cc1nc(no1)c1nnc(cc1)C
• Canonical SMILES: CCc1c(C)nn(c1C)Cc1onc(n1)c1ccc(nn1)C
• InChI: InChI=1S/C15H18N6O/c1-5-12-10(3)19-21(11(12)4)8-14-16-15(20-22-14)13-7-6-9(2)17-18-13/h6-7H,5,8H2,1-4H3
• InChIKey: NBHXFZLTSMJQBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• IUPAC传统名: 3-{5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine
• 别名: 3-{5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8774891
• LogD (pH = 7.4): 1.8796551
• Log P: 1.8796828
• 摩尔折射率: 106.2375 cm^3
• 极化性: 31.024387 Å^3
• 极化表面积: 82.52 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: 2.69
• LOG S: -3.67
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4