N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase ID: 857843
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c1(nc([nH]n1)C)C(NC(=O)C1(N2CCCC2)CCCC1)C
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H25N5O/c1-11(13-17-12(2)18-19-13)16-14(21)15(7-3-4-8-15)20-9-5-6-10-20/h11H,3-10H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: LTKWIIKBMDXKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• Synonyms: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.146404
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5078237
• LogD (pH = 7.4): 0.2588117
• Log P: 1.0233183
• Molar Refractivity: 82.705 cm^3
• Polarizability: 31.40163 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -1.81
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 4