1-(2-methylpyridin-4-yl)-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepane

• ChemBase ID: 865326
• Molecular Formular: C21H25N5
• Molecular Mass: 347.4567
• Monoisotopic Mass: 347.21099583
• SMILES: n1(nccc1)c1ccc(CN2CCN(c3cc(ncc3)C)CCC2)cc1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H25N5/c1-18-16-21(8-10-22-18)25-12-3-11-24(14-15-25)17-19-4-6-20(7-5-19)26-13-2-9-23-26/h2,4-10,13,16H,3,11-12,14-15,17H2,1H3
• InChIKey: OMBFGXMCTHBLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpyridin-4-yl)-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(2-methylpyridin-4-yl)-4-{[4-(pyrazol-1-yl)phenyl]methyl}-1,4-diazepane
• Synonyms: 1-(2-methyl-4-pyridinyl)-4-[4-(1H-pyrazol-1-yl)benzyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.897467
• LogD (pH = 7.4): -0.07656228
• Log P: 2.7123585
• Molar Refractivity: 106.811 cm^3
• Polarizability: 40.88059 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -3.25
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4