N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-2-carboxamide

• ChemBase ID: 731050
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(ncnn1CC)CN1CC(CNC(=O)c2nc(ccc2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(C1)CNC(=O)c1cccc(n1)C
• InChI: InChI=1S/C17H24N6O/c1-3-23-16(19-12-20-23)11-22-8-7-14(10-22)9-18-17(24)15-6-4-5-13(2)21-15/h4-6,12,14H,3,7-11H2,1-2H3,(H,18,24)
• InChIKey: ZZWJASQZCDWPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-2-carboxamide
• Synonyms: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]pyrrolidin-3-yl}methyl)-6-methylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.682746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0072755
• LogD (pH = 7.4): 0.22656344
• Log P: 0.32729313
• Molar Refractivity: 104.4307 cm^3
• Polarizability: 35.01351 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.52
• LOG S: -2.04
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6