3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-{1-[(2-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea

• ChemBase编号: 558144
• 分子式: C20H25FN6O
• 平均质量: 384.4505032
• 单一同位素质量: 384.20738767
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cn(nc1)Cc1c(F)cccc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1cnn(c1)Cc1ccccc1F)C
• InChI: InChI=1S/C20H25FN6O/c1-4-9-27-15(3)18(14(2)25-27)11-22-20(28)24-17-10-23-26(13-17)12-16-7-5-6-8-19(16)21/h5-8,10,13H,4,9,11-12H2,1-3H3,(H2,22,24,28)
• InChIKey: HMHVTANKXTZLTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.392202
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7567654
• LogD (pH = 7.4): 2.7586503
• Log P: 2.7587168
• 摩尔折射率: 130.7566 cm^3
• 极化性: 39.564564 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.45
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7