3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[(3R)-pyrrolidin-3-yl]urea

• ChemBase ID: 555643
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)N[C@@H]1CCNC1
• Canonical SMILES: CC(Cn1nccc1NC(=O)N[C@H]1CNCC1)C
• InChI: InChI=1S/C12H21N5O/c1-9(2)8-17-11(4-6-14-17)16-12(18)15-10-3-5-13-7-10/h4,6,9-10,13H,3,5,7-8H2,1-2H3,(H2,15,16,18)/t10-/m1/s1
• InChIKey: ACILTLZZIRBAPP-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318595
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.786539
• LogD (pH = 7.4): -2.3641915
• Log P: 0.4463394
• Molar Refractivity: 81.6863 cm^3
• Polarizability: 26.776205 Å^3
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.95
• LOG S: -1.84
• Polar Surface Area: 70.98 Å^2
• Rotatable Bonds: 4