3-(4-chlorophenyl)-6-[5-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridazine

• ChemBase编号: 458279
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: n1(nc(nc1CC)C1CCOCC1)c1nnc(c2ccc(cc2)Cl)cc1
• Canonical SMILES: CCc1nc(nn1c1ccc(nn1)c1ccc(cc1)Cl)C1CCOCC1
• InChI: InChI=1S/C19H20ClN5O/c1-2-17-21-19(14-9-11-26-12-10-14)24-25(17)18-8-7-16(22-23-18)13-3-5-15(20)6-4-13/h3-8,14H,2,9-12H2,1H3
• InChIKey: WPAPDJAPQRADLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-6-[5-ethyl-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridazine
• IUPAC传统名: 3-(4-chlorophenyl)-6-[5-ethyl-3-(oxan-4-yl)-1,2,4-triazol-1-yl]pyridazine
• 别名: 3-(4-chlorophenyl)-6-[5-ethyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8630319
• LogD (pH = 7.4): 3.863199
• Log P: 3.8632011
• 摩尔折射率: 103.6254 cm^3
• 极化性: 39.58107 Å^3
• 极化表面积: 65.72 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: 2.01
• LOG S: -3.61
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4