1-{2-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazole

• ChemBase ID: 375758
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1[C@@H](COC)CCC1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C16H19N3O2/c1-21-12-13-6-4-10-18(13)16(20)14-7-2-3-8-15(14)19-11-5-9-17-19/h2-3,5,7-9,11,13H,4,6,10,12H2,1H3/t13-/m1/s1
• InChIKey: ZUMSKAGRXZXAPP-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.79
• LOG S: -1.96
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 81.5462 cm^3
• Polarizability: 31.253048 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7755895
• LogD (pH = 7.4): 1.775645
• Log P: 1.7756457