3-chloro-6-{4-[(2,6-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-1-yl}pyridazine

• ChemBase编号: 78954
• 分子式: C16H13Cl3N4
• 平均质量: 367.66022
• 单一同位素质量: 366.02057948
• SMILES: n1(c2ccc(nn2)Cl)nc(C)c(c1C)Cc1c(cccc1Cl)Cl
• Canonical SMILES: Clc1ccc(nn1)n1nc(c(c1C)Cc1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C16H13Cl3N4/c1-9-11(8-12-13(17)4-3-5-14(12)18)10(2)23(22-9)16-7-6-15(19)20-21-16/h3-7H,8H2,1-2H3
• InChIKey: ZRHXTMOYXAFFSU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00112261
• PubChem SID: 162043717
• PubChem CID: 6409783

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.910474
• LogD (pH = 7.4): 4.911108
• Log P: 4.911116
• 摩尔折射率: 97.3937 cm^3
• 极化性: 35.576168 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true