3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea

• ChemBase ID: 426866
• Molecular Formular: C20H26N6O2
• Molecular Mass: 382.45944
• Monoisotopic Mass: 382.2117241
• SMILES: c1(NC(=O)N(C[C@H]2NC(=O)CC2)Cc2ncccc2)n(ncc1)C1CCCC1
• Canonical SMILES: O=C1CC[C@H](N1)CN(C(=O)Nc1ccnn1C1CCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H26N6O2/c27-19-9-8-16(23-19)14-25(13-15-5-3-4-11-21-15)20(28)24-18-10-12-22-26(18)17-6-1-2-7-17/h3-5,10-12,16-17H,1-2,6-9,13-14H2,(H,23,27)(H,24,28)/t16-/m0/s1
• InChIKey: IHBDHICOQFRENL-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-1-(pyridin-2-ylmethyl)urea
• Synonyms: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}-N-(pyridin-2-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.091548
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0758259
• LogD (pH = 7.4): 1.0932927
• Log P: 1.0935211
• Molar Refractivity: 115.8536 cm^3
• Polarizability: 39.961586 Å^3
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.36
• LOG S: -1.69
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 6