N-(1H-imidazol-2-ylmethyl)-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 561530
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)NCc1ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1C1CNCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C15H18N4O/c20-15(19-10-14-17-7-8-18-14)13-4-2-1-3-12(13)11-5-6-16-9-11/h1-4,7-8,11,16H,5-6,9-10H2,(H,17,18)(H,19,20)
• InChIKey: LSRDZABNYZTHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-imidazol-2-ylmethyl)-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-(1H-imidazol-2-ylmethyl)-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-(1H-imidazol-2-ylmethyl)-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.615114
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.4027054
• LogD (pH = 7.4): -2.4304962
• Log P: 0.4651817
• Molar Refractivity: 77.6705 cm^3
• Polarizability: 29.49251 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.14
• LOG S: -2.36
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 4