N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 314558
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1C(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1Cc1cccnc1)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C17H24N6O/c1-12(2)23-13(3)19-16(21-23)20-17(24)22-9-5-7-15(22)10-14-6-4-8-18-11-14/h4,6,8,11-12,15H,5,7,9-10H2,1-3H3,(H,20,21,24)
• InChIKey: RSEJORZNVWTQJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
• Synonyms: N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)-2-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6437845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8118386
• LogD (pH = 7.4): 1.9010403
• Log P: 1.9023634
• Molar Refractivity: 105.4446 cm^3
• Polarizability: 34.82886 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.67
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4