N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine

• ChemBase ID: 400308
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN(C1CC1)Cc1cnccc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN(C1CC1)Cc1cccnc1
• InChI: InChI=1S/C20H23N5O/c1-26-20-7-4-16(9-18(20)13-25-15-22-14-23-25)11-24(19-5-6-19)12-17-3-2-8-21-10-17/h2-4,7-10,14-15,19H,5-6,11-13H2,1H3
• InChIKey: PAWHEAVAAVECIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-N-(pyridin-3-ylmethyl)cyclopropanamine
• Synonyms: N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-N-(pyridin-3-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2936496
• LogD (pH = 7.4): 1.473264
• Log P: 2.1951501
• Molar Refractivity: 113.4209 cm^3
• Polarizability: 38.819286 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.53
• LOG S: -0.75
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 8