3-(2-methylphenyl)-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 466515
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: N1(C(=O)c2[nH]nnc2)CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Cc1ccccc1C1(O)CCN(C1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C14H16N4O2/c1-10-4-2-3-5-11(10)14(20)6-7-18(9-14)13(19)12-8-15-17-16-12/h2-5,8,20H,6-7,9H2,1H3,(H,15,16,17)
• InChIKey: RYKOIDJRNANACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methylphenyl)-1-(1H-1,2,3-triazole-5-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: 3-(2-methylphenyl)-1-(3H-1,2,3-triazole-4-carbonyl)pyrrolidin-3-ol
• Synonyms: 3-(2-methylphenyl)-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1294637
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4452292
• LogD (pH = 7.4): -0.59580964
• Log P: 0.5343106
• Molar Refractivity: 75.254 cm^3
• Polarizability: 27.745205 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.38
• LOG S: -2.17
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 2