2-butyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

• ChemBase ID: 524926
• Molecular Formular: C14H23N5O
• Molecular Mass: 277.36532
• Monoisotopic Mass: 277.19026038
• SMILES: c1(nnn(c1)CCC)NC(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)Nc1nnn(c1)CCC
• InChI: InChI=1S/C14H23N5O/c1-3-5-7-12-8-6-10-19(12)14(20)15-13-11-18(9-4-2)17-16-13/h6,8,11-12H,3-5,7,9-10H2,1-2H3,(H,15,20)
• InChIKey: PVKICUQVKKMCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide
• IUPAC Traditional name: 2-butyl-N-(1-propyl-1,2,3-triazol-4-yl)-2,5-dihydropyrrole-1-carboxamide
• Synonyms: 2-butyl-N-(1-propyl-1H-1,2,3-triazol-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.846622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0294583
• LogD (pH = 7.4): 3.0293128
• Log P: 3.0294604
• Molar Refractivity: 92.732 cm^3
• Polarizability: 29.658278 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -2.68
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6