1-(3-phenylpropyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepane

• ChemBase ID: 454676
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12n(ccc(C(=O)N3CCN(CCC3)CCCc3ccccc3)c1)cnn2
• Canonical SMILES: O=C(c1ccn2c(c1)nnc2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C21H25N5O/c27-21(19-9-13-26-17-22-23-20(26)16-19)25-12-5-11-24(14-15-25)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,9,13,16-17H,4-5,8,10-12,14-15H2
• InChIKey: NHCMFFSMBRSVMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-1,4-diazepane
• Synonyms: 7-{[4-(3-phenylpropyl)-1,4-diazepan-1-yl]carbonyl}[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2442808
• LogD (pH = 7.4): 0.52838606
• Log P: 1.4618725
• Molar Refractivity: 109.9085 cm^3
• Polarizability: 40.290264 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.7
• LOG S: -3.3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5