3-(1-ethyl-1H-pyrazol-4-yl)-1-{[1-(2-fluorophenyl)cyclopentyl]methyl}urea

• ChemBase编号: 651300
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1(cn(nc1)CC)NC(=O)NCC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: CCn1ncc(c1)NC(=O)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C18H23FN4O/c1-2-23-12-14(11-21-23)22-17(24)20-13-18(9-5-6-10-18)15-7-3-4-8-16(15)19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3,(H2,20,22,24)
• InChIKey: AAKNCUPXHUMCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-1H-pyrazol-4-yl)-1-{[1-(2-fluorophenyl)cyclopentyl]methyl}urea
• IUPAC传统名: 3-(1-ethylpyrazol-4-yl)-1-{[1-(2-fluorophenyl)cyclopentyl]methyl}urea
• 别名: N-(1-ethyl-1H-pyrazol-4-yl)-N'-{[1-(2-fluorophenyl)cyclopentyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.412063
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2099555
• LogD (pH = 7.4): 3.2099357
• Log P: 3.2099762
• 摩尔折射率: 103.9999 cm^3
• 极化性: 34.49949 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.74
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5