4-[(2R)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-(3-methylphenyl)-1H-pyrazole

• ChemBase ID: 648013
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(C(=O)N2[C@@H](COC)CCC2)c(n[nH]c1)c1cc(ccc1)C
• Canonical SMILES: COC[C@H]1CCCN1C(=O)c1c[nH]nc1c1cccc(c1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-5-3-6-13(9-12)16-15(10-18-19-16)17(21)20-8-4-7-14(20)11-22-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3,(H,18,19)/t14-/m1/s1
• InChIKey: ZXLCASRGDQHXGT-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.780175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5404794
• LogD (pH = 7.4): 2.5403285
• Log P: 2.5405083
• Molar Refractivity: 86.6773 cm^3
• Polarizability: 33.701107 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: 1.06
• LOG S: -2.29
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4