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

• ChemBase ID: 653814
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: c1(n(ccn1)C(C)C)CN1CC(CNC(=O)c2cscc2)CC1
• Canonical SMILES: O=C(c1cscc1)NCC1CCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C17H24N4OS/c1-13(2)21-7-5-18-16(21)11-20-6-3-14(10-20)9-19-17(22)15-4-8-23-12-15/h4-5,7-8,12-14H,3,6,9-11H2,1-2H3,(H,19,22)
• InChIKey: XPNRLORLKUYMGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.17446929
• LogD (pH = 7.4): 1.3076149
• Log P: 1.5886277
• Molar Refractivity: 93.6667 cm^3
• Polarizability: 35.528824 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: 3
• H Donor: 1
• Log P: 1.73
• LOG S: -3.1
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6