1-[1-(2-methylpropyl)-1H-pyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea

• ChemBase ID: 668004
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)NC(=O)Nc1n(ncc1)CC(C)C
• Canonical SMILES: CC(Cn1nccc1NC(=O)N[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C17H22N4O/c1-12(2)11-21-16(8-9-18-21)20-17(22)19-15-10-14(15)13-6-4-3-5-7-13/h3-9,12,14-15H,10-11H2,1-2H3,(H2,19,20,22)/t14-,15+/m0/s1
• InChIKey: XZGWLSKJMARPOV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methylpropyl)-1H-pyrazol-5-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
• IUPAC Traditional name: 1-[2-(2-methylpropyl)pyrazol-3-yl]-3-[(1R,2S)-2-phenylcyclopropyl]urea
• Synonyms: N-(1-isobutyl-1H-pyrazol-5-yl)-N'-[(1R*,2S*)-2-phenylcyclopropyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3207445
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8268158
• LogD (pH = 7.4): 2.826881
• Log P: 2.8268824
• Molar Refractivity: 98.1731 cm^3
• Polarizability: 32.985435 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.01
• LOG S: -3.95
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5