3-methyl-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 559564
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: c1([nH]nc(c1)C)C(=O)NCC1CN(Cc2nc(oc2)C(C)C)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCC1CCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)17-19-14(10-24-17)9-22-5-4-13(8-22)7-18-16(23)15-6-12(3)20-21-15/h6,10-11,13H,4-5,7-9H2,1-3H3,(H,18,23)(H,20,21)
• InChIKey: QWOVXLMQFLRBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• Synonyms: N-({1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidin-3-yl}methyl)-3-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8778105
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1013309
• LogD (pH = 7.4): 0.38764247
• Log P: 0.6019356
• Molar Refractivity: 92.2007 cm^3
• Polarizability: 34.6332 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.42
• LOG S: -2.57
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 6