1-(2-methylpropyl)-2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 461215
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(n(c2c(n1)cccc2)CC(C)C)CN1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CC(Cn1c(CN2CCN(CC2)C(=O)c2ccc[nH]2)nc2c1cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)14-26-19-8-4-3-6-17(19)23-20(26)15-24-10-12-25(13-11-24)21(27)18-7-5-9-22-18/h3-9,16,22H,10-15H2,1-2H3
• InChIKey: KYRWLCLEUNBVAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(2-methylpropyl)-2-{[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methyl}-1,3-benzodiazole
• Synonyms: 1-isobutyl-2-{[4-(1H-pyrrol-2-ylcarbonyl)piperazin-1-yl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757144
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.333144
• LogD (pH = 7.4): 2.6637127
• Log P: 2.67012
• Molar Refractivity: 107.1072 cm^3
• Polarizability: 42.08571 Å^3
• Polar Surface Area: 57.16 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: 2.17
• LOG S: -3.72
• Polar Surface Area: 57.16 Å^2
• Rotatable Bonds: 5