3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase ID: 440740
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(n(ncc1C)C1CCCC1)NC(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)Nc1c(C)cnn1C1CCCC1
• InChI: InChI=1S/C17H24N6O/c1-12-10-20-23(15-5-3-4-6-15)16(12)22-17(24)21-13(2)9-14-11-18-7-8-19-14/h7-8,10-11,13,15H,3-6,9H2,1-2H3,(H2,21,22,24)
• InChIKey: NYJIUJNOZAEGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC Traditional name: 3-(2-cyclopentyl-4-methylpyrazol-3-yl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• Synonyms: N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.85945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5104923
• LogD (pH = 7.4): 1.5105481
• Log P: 1.510549
• Molar Refractivity: 103.0003 cm^3
• Polarizability: 34.815266 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.07
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5