N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase ID: 696445
• Molecular Formular: C27H31N5O
• Molecular Mass: 441.56794
• Monoisotopic Mass: 441.25286064
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(nn(c1)c1ccccc1)c1cc(OC)ccc1)C1CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(C1CC1)Cc1c(C)nn(c1C)C)c1ccccc1
• InChI: InChI=1S/C27H31N5O/c1-19-26(20(2)30(3)28-19)18-31(23-13-14-23)16-22-17-32(24-10-6-5-7-11-24)29-27(22)21-9-8-12-25(15-21)33-4/h5-12,15,17,23H,13-14,16,18H2,1-4H3
• InChIKey: IEVOAUAQAXRHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC Traditional name: N-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-N-[(trimethylpyrazol-4-yl)methyl]cyclopropanamine
• Synonyms: N-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3951414
• LogD (pH = 7.4): 4.154763
• Log P: 4.8246946
• Molar Refractivity: 144.6582 cm^3
• Polarizability: 52.628727 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.49
• LOG S: -5.43
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 7