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

• ChemBase编号: 95333
• 分子式: C16H13Cl2FN4
• 平均质量: 351.2056232
• 单一同位素质量: 350.05013002
• SMILES: n1(c2ccc(nn2)Cl)nc(C)c(c1C)Cc1c(cccc1Cl)F
• Canonical SMILES: Clc1ccc(nn1)n1nc(c(c1C)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C16H13Cl2FN4/c1-9-11(8-12-13(17)4-3-5-14(12)19)10(2)23(22-9)16-7-6-15(18)20-21-16/h3-7H,8H2,1-2H3
• InChIKey: PYTMSSOBRPCOLI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00112260
• PubChem SID: 162081983
• PubChem CID: 6409798

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4491334
• LogD (pH = 7.4): 4.449765
• Log P: 4.4497733
• 摩尔折射率: 92.8053 cm^3
• 极化性: 33.3941 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