4-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 603527
• Molecular Formular: C20H20N4O2
• Molecular Mass: 348.3984
• Monoisotopic Mass: 348.1586259
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C20H20N4O2/c1-26-19-7-3-2-5-17(19)18-6-4-12-24(18)20(25)15-8-10-16(11-9-15)23-13-21-22-14-23/h2-3,5,7-11,13-14,18H,4,6,12H2,1H3
• InChIKey: HKLACTGYIMITEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{4-[2-(2-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: 4-(4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}phenyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1061816
• LogD (pH = 7.4): 2.1063159
• Log P: 2.1063175
• Molar Refractivity: 111.3814 cm^3
• Polarizability: 38.109337 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.89
• LOG S: -3.36
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 4