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

• ChemBase编号: 474869
• 分子式: C20H24FN5O2
• 平均质量: 385.4352632
• 单一同位素质量: 385.19140325
• SMILES: c1(n(ncc1C)Cc1cc(F)ccc1)NC(=O)NCCCc1c(onc1C)C
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)F)NCCCc1c(C)noc1C
• InChI: InChI=1S/C20H24FN5O2/c1-13-11-23-26(12-16-6-4-7-17(21)10-16)19(13)24-20(27)22-9-5-8-18-14(2)25-28-15(18)3/h4,6-7,10-11H,5,8-9,12H2,1-3H3,(H2,22,24,27)
• InChIKey: SGJLNNMJFHDQHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -4.79

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.867563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1519089
• LogD (pH = 7.4): 3.1520126
• Log P: 3.152014
• 摩尔折射率: 117.6731 cm^3
• 极化性: 38.774193 Å^3
• 极化表面积: 84.98 Å^2