3-{2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole

• ChemBase ID: 756089
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: C(=O)(N1[C@@H](COC)CCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C15H18N4O2/c1-21-9-11-5-4-8-19(11)15(20)13-7-3-2-6-12(13)14-16-10-17-18-14/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H,16,17,18)/t11-/m1/s1
• InChIKey: PYBKEEWXIBGSSP-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 3-{2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-1H-1,2,4-triazole
• Synonyms: 3-(2-{[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]carbonyl}phenyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.822848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5283687
• LogD (pH = 7.4): 1.512812
• Log P: 1.5286101
• Molar Refractivity: 91.4571 cm^3
• Polarizability: 30.384495 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.59
• LOG S: -2.1
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4