3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[3-(pyridin-2-yl)propyl]urea

• ChemBase ID: 636349
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NCCCc1ncccc1
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)NCCCc1ccccn1)C)C
• InChI: InChI=1S/C17H25N5O/c1-13(2)12-22-16(11-14(3)21-22)20-17(23)19-10-6-8-15-7-4-5-9-18-15/h4-5,7,9,11,13H,6,8,10,12H2,1-3H3,(H2,19,20,23)
• InChIKey: WQOHVUIGMPHPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]-1-[3-(pyridin-2-yl)propyl]urea
• IUPAC Traditional name: 3-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]-1-[3-(pyridin-2-yl)propyl]urea
• Synonyms: N-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-N'-(3-pyridin-2-ylpropyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3278675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0599391
• LogD (pH = 7.4): 2.107218
• Log P: 2.1078577
• Molar Refractivity: 102.3747 cm^3
• Polarizability: 34.579136 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -2.53
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7