N-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase ID: 467460
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN(C1CC1)Cc1cnccc1
• Canonical SMILES: COc1ccc(c(c1)CN(C1CC1)Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C20H22N4O/c1-25-19-7-8-20(24-11-3-10-22-24)17(12-19)15-23(18-5-6-18)14-16-4-2-9-21-13-16/h2-4,7-13,18H,5-6,14-15H2,1H3
• InChIKey: DQZCQJBQPMLEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• Synonyms: N-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.35531083
• LogD (pH = 7.4): 2.1189075
• Log P: 2.815155
• Molar Refractivity: 99.0925 cm^3
• Polarizability: 38.63585 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -1.49
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 7