1-cyclohexyl-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 494216
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(C3CCCCC3)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1C1CCCCC1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H24N6O/c25-18(17-10-5-11-23(17)15-7-2-1-3-8-15)20-14-6-4-9-16(12-14)24-13-19-21-22-24/h4,6,9,12-13,15,17H,1-3,5,7-8,10-11H2,(H,20,25)
• InChIKey: YHNSRQDZWIJWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-cyclohexyl-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.143231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.527937
• LogD (pH = 7.4): 1.1487396
• Log P: 2.5569034
• Molar Refractivity: 99.5854 cm^3
• Polarizability: 37.181217 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: 6
• H Donor: 1
• Log P: 3.36
• LOG S: -2.9
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4