N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)pentanamide

• ChemBase ID: 823154
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1(c2c(CNC(=O)C(n3cccc3)CCC)cccn2)cncc1
• Canonical SMILES: CCCC(n1cccc1)C(=O)NCc1cccnc1n1ccnc1
• InChI: InChI=1S/C18H21N5O/c1-2-6-16(22-10-3-4-11-22)18(24)21-13-15-7-5-8-20-17(15)23-12-9-19-14-23/h3-5,7-12,14,16H,2,6,13H2,1H3,(H,21,24)
• InChIKey: XQGDLELBSNMYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)pentanamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(pyrrol-1-yl)pentanamide
• Synonyms: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(1H-pyrrol-1-yl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1414175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1207802
• LogD (pH = 7.4): 2.5479305
• Log P: 2.5718007
• Molar Refractivity: 102.8535 cm^3
• Polarizability: 35.400665 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -2.76
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 7