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

• ChemBase ID: 613459
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: C(=O)(N1[C@@H](COC)CCC1)c1cc(c2c[nH]nc2)ccc1
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C16H19N3O2/c1-21-11-15-6-3-7-19(15)16(20)13-5-2-4-12(8-13)14-9-17-18-10-14/h2,4-5,8-10,15H,3,6-7,11H2,1H3,(H,17,18)/t15-/m1/s1
• InChIKey: ABXGQHUMTOOWFS-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6411537
• LogD (pH = 7.4): 1.6412356
• Log P: 1.6412367
• Molar Refractivity: 82.0081 cm^3
• Polarizability: 31.927826 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.53
• LOG S: -1.73
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4