5-benzamido-1-cyclopentyl-N-[2-(1H-imidazol-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 751300
• Molecular Formular: C25H26N6O2
• Molecular Mass: 442.51294
• Monoisotopic Mass: 442.2117241
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCn1cncc1
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NCCn1cncc1
• InChI: InChI=1S/C25H26N6O2/c32-24(18-6-2-1-3-7-18)29-19-14-21(25(33)27-11-13-30-12-10-26-16-30)23-22(15-19)28-17-31(23)20-8-4-5-9-20/h1-3,6-7,10,12,14-17,20H,4-5,8-9,11,13H2,(H,27,33)(H,29,32)
• InChIKey: UTYORODUTJTOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzamido-1-cyclopentyl-N-[2-(1H-imidazol-1-yl)ethyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-benzamido-3-cyclopentyl-N-[2-(imidazol-1-yl)ethyl]-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(benzoylamino)-1-cyclopentyl-N-[2-(1H-imidazol-1-yl)ethyl]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.614972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.31291
• LogD (pH = 7.4): 2.8427002
• Log P: 2.91101
• Molar Refractivity: 127.7275 cm^3
• Polarizability: 48.578648 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.42
• LOG S: -6.67
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 7