1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase ID: 525511
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C22H24N4O3/c1-16-5-3-4-6-19(16)22(28)11-12-25(15-22)21(27)20-14-26(24-23-20)13-17-7-9-18(29-2)10-8-17/h3-10,14,28H,11-13,15H2,1-2H3
• InChIKey: OOJMEQCYMAJRGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-methoxyphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-{1-[(4-methoxyphenyl)methyl]-1,2,3-triazole-4-carbonyl}-3-(2-methylphenyl)pyrrolidin-3-ol
• Synonyms: 1-{[1-(4-methoxybenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-(2-methylphenyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6906376
• LogD (pH = 7.4): 2.6906376
• Log P: 2.6906378
• Molar Refractivity: 121.2963 cm^3
• Polarizability: 41.593975 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.65
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5