4-(2-cyclopropyl-1H-imidazol-1-yl)-2-(pyrrolidin-1-yl)benzamide

• ChemBase ID: 434956
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: n1(c(ncc1)C1CC1)c1cc(c(C(=O)N)cc1)N1CCCC1
• Canonical SMILES: NC(=O)c1ccc(cc1N1CCCC1)n1ccnc1C1CC1
• InChI: InChI=1S/C17H20N4O/c18-16(22)14-6-5-13(11-15(14)20-8-1-2-9-20)21-10-7-19-17(21)12-3-4-12/h5-7,10-12H,1-4,8-9H2,(H2,18,22)
• InChIKey: BPUOCTFHCLKKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyclopropyl-1H-imidazol-1-yl)-2-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: 4-(2-cyclopropylimidazol-1-yl)-2-(pyrrolidin-1-yl)benzamide
• Synonyms: 4-(2-cyclopropyl-1H-imidazol-1-yl)-2-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3739605
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1417408
• LogD (pH = 7.4): 1.9306643
• Log P: 2.003753
• Molar Refractivity: 96.8943 cm^3
• Polarizability: 32.73863 Å^3
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 0.74
• LOG S: -1.99
• Polar Surface Area: 64.15 Å^2
• Rotatable Bonds: 4