2-[3-(2-methylpropyl)-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

• ChemBase ID: 767760
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(n(nc(n1)CC(C)C)c1c2c(ccc1)cccc2)C1N(C(=O)N)CCC1
• Canonical SMILES: CC(Cc1nn(c(n1)C1CCCN1C(=O)N)c1cccc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-14(2)13-19-23-20(18-11-6-12-25(18)21(22)27)26(24-19)17-10-5-8-15-7-3-4-9-16(15)17/h3-5,7-10,14,18H,6,11-13H2,1-2H3,(H2,22,27)
• InChIKey: LMFQRHNZRVXNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpropyl)-1-(naphthalen-1-yl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-[5-(2-methylpropyl)-2-(naphthalen-1-yl)-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
• Synonyms: 2-[3-isobutyl-1-(1-naphthyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9054682
• LogD (pH = 7.4): 3.9054787
• Log P: 3.905479
• Molar Refractivity: 106.5488 cm^3
• Polarizability: 42.155365 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.24
• LOG S: -4.62
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4