4-[1-(3,4-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyridazine

• ChemBase编号: 400257
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1(c(nc(n1)CC(C)C)c1cnncc1)c1cc(c(cc1)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)c1ccnnc1)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C18H21N5/c1-12(2)9-17-21-18(15-7-8-19-20-11-15)23(22-17)16-6-5-13(3)14(4)10-16/h5-8,10-12H,9H2,1-4H3
• InChIKey: LOQOMNIRSMMKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dimethylphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]pyridazine
• IUPAC传统名: 4-[2-(3,4-dimethylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]pyridazine
• 别名: 4-[1-(3,4-dimethylphenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8954067
• LogD (pH = 7.4): 3.8954413
• Log P: 3.8954418
• 摩尔折射率: 104.8851 cm^3
• 极化性: 35.852962 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.73
• LOG S: -4.63
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4