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

• ChemBase ID: 721157
• Molecular Formular: C12H21N5O
• Molecular Mass: 251.32804
• Monoisotopic Mass: 251.17461032
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CCN1CCCC1)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CCN1CCCC1
• InChI: InChI=1S/C12H21N5O/c1-9(12-14-10(2)15-16-12)13-11(18)5-8-17-6-3-4-7-17/h9H,3-8H2,1-2H3,(H,13,18)(H,14,15,16)
• InChIKey: FJQAAVDRTLJLNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.852985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1177225
• LogD (pH = 7.4): -1.6276774
• Log P: -0.46279043
• Molar Refractivity: 70.9514 cm^3
• Polarizability: 26.613382 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.41
• LOG S: -1.99
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 5