3-(2,5-dimethylphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase ID: 485479
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C18H25N3O/c1-13-6-7-14(2)17(9-13)18-15(10-19-20-18)11-21-8-4-5-16(21)12-22-3/h6-7,9-10,16H,4-5,8,11-12H2,1-3H3,(H,19,20)/t16-/m0/s1
• InChIKey: WFNJYVFKCWWZMD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 3-(2,5-dimethylphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• Synonyms: 3-(2,5-dimethylphenyl)-4-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47737497
• LogD (pH = 7.4): 2.052299
• Log P: 3.697334
• Molar Refractivity: 91.3894 cm^3
• Polarizability: 36.03258 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -2.74
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5