1-({1-[(2-butoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl}methyl)-1H-pyrazole

• ChemBase ID: 715421
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(Cc2c(c(OC)ccc2)OCCCC)C(Cn2nccc2)CCC1
• Canonical SMILES: CCCCOc1c(cccc1OC)CN1CCCC1Cn1cccn1
• InChI: InChI=1S/C20H29N3O2/c1-3-4-14-25-20-17(8-5-10-19(20)24-2)15-22-12-6-9-18(22)16-23-13-7-11-21-23/h5,7-8,10-11,13,18H,3-4,6,9,12,14-16H2,1-2H3
• InChIKey: SOWPYXGJAVWLKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-[(2-butoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl}methyl)-1H-pyrazole
• IUPAC Traditional name: 1-({1-[(2-butoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl}methyl)pyrazole
• Synonyms: 1-{[1-(2-butoxy-3-methoxybenzyl)pyrrolidin-2-yl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0109305
• LogD (pH = 7.4): 2.7847831
• Log P: 3.6183445
• Molar Refractivity: 111.6043 cm^3
• Polarizability: 39.056618 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.96
• LOG S: -4.08
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 9