3-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrrol-1-yl)benzonitrile

• ChemBase ID: 362738
• Molecular Formular: C17H17N5
• Molecular Mass: 291.35038
• Monoisotopic Mass: 291.14839557
• SMILES: n1(c(CN(Cc2ncc[nH]2)C)ccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)n1cccc1CN(Cc1ncc[nH]1)C
• InChI: InChI=1S/C17H17N5/c1-21(13-17-19-7-8-20-17)12-16-6-3-9-22(16)15-5-2-4-14(10-15)11-18/h2-10H,12-13H2,1H3,(H,19,20)
• InChIKey: QPNFCDVPZOEJCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrrol-1-yl)benzonitrile
• IUPAC Traditional name: 3-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}pyrrol-1-yl)benzonitrile
• Synonyms: 3-(2-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-1H-pyrrol-1-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.284887
• LogD (pH = 7.4): 2.2593818
• Log P: 2.331428
• Molar Refractivity: 96.8466 cm^3
• Polarizability: 33.61684 Å^3
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.0
• LOG S: -2.29
• Polar Surface Area: 60.64 Å^2
• Rotatable Bonds: 5