1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-ethylurea

• ChemBase编号: 730355
• 分子式: C18H24ClFN4O
• 平均质量: 366.8607632
• 单一同位素质量: 366.16226731
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N(Cc1c(F)cccc1Cl)CC)C
• InChI: InChI=1S/C18H24ClFN4O/c1-5-10-24-13(4)17(12(3)22-24)21-18(25)23(6-2)11-14-15(19)8-7-9-16(14)20/h7-9H,5-6,10-11H2,1-4H3,(H,21,25)
• InChIKey: FRCYQNVVNHPATF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-ethylurea
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-ethylurea
• 别名: N-(2-chloro-6-fluorobenzyl)-N'-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N-ethylurea

理论计算性质

JChem

• Acid pKa: 11.291271
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.790228
• LogD (pH = 7.4): 3.7908506
• Log P: 3.7909124
• 摩尔折射率: 111.6907 cm^3
• 极化性: 36.9769 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.84
• LOG S: -5.15
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6