3-(3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine

• ChemBase编号: 452367
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(onc1C)C)Cn1nc(cc1)c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1c(C)noc1C
• InChI: InChI=1S/C20H19N5O/c1-13-7-8-19(22-21-13)16-5-4-6-17(11-16)20-9-10-25(23-20)12-18-14(2)24-26-15(18)3/h4-11H,12H2,1-3H3
• InChIKey: UWDWNNHWIOCKCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8194857
• LogD (pH = 7.4): 2.8211143
• Log P: 2.821135
• 摩尔折射率: 112.5835 cm^3
• 极化性: 39.905716 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.65
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4