3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

• ChemBase ID: 665849
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: N1(C(=O)CC(C1)CN(C(=O)Nc1ccc(n2ncnc2)cc1)C)C1CCCC1
• Canonical SMILES: O=C(N(CC1CC(=O)N(C1)C1CCCC1)C)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C20H26N6O2/c1-24(11-15-10-19(27)25(12-15)17-4-2-3-5-17)20(28)23-16-6-8-18(9-7-16)26-14-21-13-22-26/h6-9,13-15,17H,2-5,10-12H2,1H3,(H,23,28)
• InChIKey: FMYLKIYTHYSBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-3-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]urea
• Synonyms: N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methyl-N'-[4-(1H-1,2,4-triazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.53834
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2111602
• LogD (pH = 7.4): 1.211257
• Log P: 1.2112583
• Molar Refractivity: 108.5349 cm^3
• Polarizability: 40.713066 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.99
• LOG S: -2.83
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 5