3-{[1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 656407
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)N2CC(Cc3cc(C(=O)N)ccc3)CC2)c(nc[nH]1)C
• Canonical SMILES: NC(=O)c1cccc(c1)CC1CCN(C1)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C17H20N4O2/c1-11-15(20-10-19-11)17(23)21-6-5-13(9-21)7-12-3-2-4-14(8-12)16(18)22/h2-4,8,10,13H,5-7,9H2,1H3,(H2,18,22)(H,19,20)
• InChIKey: ZEGZWPHOXPXTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(4-methyl-1H-imidazole-5-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(5-methyl-3H-imidazole-4-carbonyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-({1-[(4-methyl-1H-imidazol-5-yl)carbonyl]-3-pyrrolidinyl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.923484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27252296
• LogD (pH = 7.4): 0.40181166
• Log P: 0.40392274
• Molar Refractivity: 88.1406 cm^3
• Polarizability: 32.668972 Å^3
• Polar Surface Area: 92.08 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: 0.45
• LOG S: -1.86
• Polar Surface Area: 92.08 Å^2
• Rotatable Bonds: 4