1-(2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-4,6-dimethylphenyl)-1H-pyrazole

• ChemBase ID: 851294
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(c(n2nccc2)c(cc(c1)C)C)CN1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1Cc1cc(C)cc(c1n1cccn1)C
• InChI: InChI=1S/C18H25N3O/c1-14-10-15(2)18(21-9-5-7-19-21)16(11-14)12-20-8-4-6-17(20)13-22-3/h5,7,9-11,17H,4,6,8,12-13H2,1-3H3/t17-/m0/s1
• InChIKey: KFPHAEYSSHERHN-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-4,6-dimethylphenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-4,6-dimethylphenyl)pyrazole
• Synonyms: 1-(2-{[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl}-4,6-dimethylphenyl)-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.10662794
• LogD (pH = 7.4): 1.5074499
• Log P: 3.4458928
• Molar Refractivity: 91.2995 cm^3
• Polarizability: 35.332302 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -2.65
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 5