2-butyl-N-(1H-indazol-5-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 381526
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C(=O)(N1C(C=CC1)CCCC)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C16H20N4O/c1-2-3-5-14-6-4-9-20(14)16(21)18-13-7-8-15-12(10-13)11-17-19-15/h4,6-8,10-11,14H,2-3,5,9H2,1H3,(H,17,19)(H,18,21)
• InChIKey: YUMWKGSJPPWGIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(1H-indazol-5-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(1H-indazol-5-yl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-1H-indazol-5-yl-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.105967
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8317285
• LogD (pH = 7.4): 2.8317416
• Log P: 2.8317502
• Molar Refractivity: 85.9006 cm^3
• Polarizability: 32.58122 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.85
• LOG S: -3.71
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4