5-benzamido-1-cyclopentyl-N-[3-(1H-pyrazol-1-yl)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 391811
• Molecular Formular: C26H28N6O2
• Molecular Mass: 456.53952
• Monoisotopic Mass: 456.22737417
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCCn1nccc1
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NCCCn1cccn1
• InChI: InChI=1S/C26H28N6O2/c33-25(19-8-2-1-3-9-19)30-20-16-22(26(34)27-12-6-14-31-15-7-13-29-31)24-23(17-20)28-18-32(24)21-10-4-5-11-21/h1-3,7-9,13,15-18,21H,4-6,10-12,14H2,(H,27,34)(H,30,33)
• InChIKey: BJNBYRXZEOWMRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.615614
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2269495
• LogD (pH = 7.4): 3.292696
• Log P: 3.2936237
• Molar Refractivity: 143.6448 cm^3
• Polarizability: 50.415073 Å^3
• Polar Surface Area: 93.84 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 2
• Log P: 4.08
• LOG S: -7.29
• Polar Surface Area: 93.84 Å^2