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

• ChemBase编号: 595584
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(n(ncc1)Cc1cc(F)ccc1)NC(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNC(=O)Nc1ccnn1Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H22FN5O2/c1-13(2)8-17-10-16(24-27-17)11-21-19(26)23-18-6-7-22-25(18)12-14-4-3-5-15(20)9-14/h3-7,9-10,13H,8,11-12H2,1-2H3,(H2,21,23,26)
• InChIKey: NTUQKEXIJQDCMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.279305
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.109513
• LogD (pH = 7.4): 3.1095734
• Log P: 3.1095748
• 摩尔折射率: 111.8358 cm^3
• 极化性: 37.09231 Å^3
• 极化表面积: 84.98 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.38
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7