2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 852204
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)NCc1cc(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-15(2)19-21-9-12-24(19)16(3)20(25)22-14-17-7-6-8-18(13-17)23-10-4-5-11-23/h6-9,12-13,15-16H,4-5,10-11,14H2,1-3H3,(H,22,25)
• InChIKey: BTXRQNPTZJBMFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(propan-2-yl)-1H-imidazol-1-yl]-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 2-(2-isopropylimidazol-1-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• Synonyms: 2-(2-isopropyl-1H-imidazol-1-yl)-N-[3-(1-pyrrolidinyl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418401
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1027176
• LogD (pH = 7.4): 3.0128987
• Log P: 3.1468341
• Molar Refractivity: 101.4312 cm^3
• Polarizability: 38.53037 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.05
• LOG S: -3.43
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6