1-cyclohexanecarbonyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 775834
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCc2[nH]nc(c2)C)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CCCCC1)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C17H26N4O2/c1-12-10-14(20-19-12)11-18-16(22)15-8-5-9-21(15)17(23)13-6-3-2-4-7-13/h10,13,15H,2-9,11H2,1H3,(H,18,22)(H,19,20)
• InChIKey: GWMBTPQBIXSZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexanecarbonyl-N-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexanecarbonyl-N-[(5-methyl-2H-pyrazol-3-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclohexylcarbonyl)-N-[(3-methyl-1H-pyrazol-5-yl)methyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.772748
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.121883
• LogD (pH = 7.4): 1.1230499
• Log P: 1.123065
• Molar Refractivity: 88.3203 cm^3
• Polarizability: 33.814945 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -2.65
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4