3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

• ChemBase编号: 856272
• 分子式: C19H26FN5O
• 平均质量: 359.4410432
• 单一同位素质量: 359.2121387
• SMILES: c1(n(nc(c1)C(C)(C)C)c1ccccc1)NC(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1cc(nn1c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C19H26FN5O/c1-19(2,3)16-10-17(25(24-16)15-7-5-4-6-8-15)23-18(26)22-12-14-9-13(20)11-21-14/h4-8,10,13-14,21H,9,11-12H2,1-3H3,(H2,22,23,26)/t13-,14-/m0/s1
• InChIKey: HCHGSVTYGMQEGA-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• IUPAC传统名: 3-(5-tert-butyl-2-phenylpyrazol-3-yl)-1-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea
• 别名: N-(3-tert-butyl-1-phenyl-1H-pyrazol-5-yl)-N'-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 12.994685
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.04889002
• LogD (pH = 7.4): 1.5695698
• Log P: 3.0516582
• 摩尔折射率: 99.9647 cm^3
• 极化性: 38.55614 Å^3
• 极化表面积: 70.98 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: 3
• 质子供体: 3
• Log P: 3.25
• LOG S: -4.6
• 极化表面积: 70.98 Å^2
• 可自由旋转的化学键: 5