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

• ChemBase ID: 578308
• Molecular Formular: C28H32N6O2
• Molecular Mass: 484.59268
• Monoisotopic Mass: 484.25867429
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)C
• InChI: InChI=1S/C28H32N6O2/c1-3-9-20-14-22(32-31-20)17-33(2)28(36)24-15-21(30-27(35)19-10-5-4-6-11-19)16-25-26(24)34(18-29-25)23-12-7-8-13-23/h4-6,10-11,14-16,18,23H,3,7-9,12-13,17H2,1-2H3,(H,30,35)(H,31,32)
• InChIKey: HAHKIMDVOBEVID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.604687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.440854
• LogD (pH = 7.4): 4.5036583
• Log P: 4.5045404
• Molar Refractivity: 142.7362 cm^3
• Polarizability: 54.017776 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.59
• LOG S: -7.63
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6