2,6-dichloro-4-{4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-1-carbonyl}pyridine

• ChemBase编号: 95621
• 分子式: C18H13Cl3FN3O
• 平均质量: 412.6727232
• 单一同位素质量: 411.01082331
• SMILES: n1(nc(C)c(c1C)Cc1c(cccc1Cl)F)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: Clc1nc(Cl)cc(c1)C(=O)n1nc(c(c1C)Cc1c(F)cccc1Cl)C
• InChI: InChI=1S/C18H13Cl3FN3O/c1-9-12(8-13-14(19)4-3-5-15(13)22)10(2)25(24-9)18(26)11-6-16(20)23-17(21)7-11/h3-7H,8H2,1-2H3
• InChIKey: KSXRRWIWHQLWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-{4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-1-carbonyl}pyridine
• IUPAC传统名: 2,6-dichloro-4-{4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazole-1-carbonyl}pyridine
• 别名: [4-(2-chloro-6-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl](2,6-dichloro-4-pyridyl)methanone

登记号

• MDL号: MFCD00105035
• PubChem SID: 162082270
• PubChem CID: 2780110

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0516543
• LogD (pH = 7.4): 5.0516567
• Log P: 5.0516567
• 摩尔折射率: 103.7611 cm^3
• 极化性: 38.138042 Å^3
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false