3-(1-benzofuran-2-yl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole

• ChemBase ID: 525345
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: c1(c2c(CN3C(c4cc(OC)ccc4)CCC3)c[nH]n2)oc2c(c1)cccc2
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1c[nH]nc1c1cc2c(o1)cccc2
• InChI: InChI=1S/C23H23N3O2/c1-27-19-8-4-7-16(12-19)20-9-5-11-26(20)15-18-14-24-25-23(18)22-13-17-6-2-3-10-21(17)28-22/h2-4,6-8,10,12-14,20H,5,9,11,15H2,1H3,(H,24,25)
• InChIKey: UOCWGSSXKZQOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-4-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-pyrazole
• Synonyms: 3-(1-benzofuran-2-yl)-4-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.620986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3202406
• LogD (pH = 7.4): 3.0177786
• Log P: 4.3633933
• Molar Refractivity: 110.0579 cm^3
• Polarizability: 44.668785 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.95
• LOG S: -3.67
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 4