2-(1H-pyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one

• ChemBase ID: 853353
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: C(=O)(C(n1nccc1)CC)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: CCC(C(=O)N1CCCN(CC1)Cc1cccnc1)n1cccn1
• InChI: InChI=1S/C18H25N5O/c1-2-17(23-11-4-8-20-23)18(24)22-10-5-9-21(12-13-22)15-16-6-3-7-19-14-16/h3-4,6-8,11,14,17H,2,5,9-10,12-13,15H2,1H3
• InChIKey: UIPCKMPFFFGIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• IUPAC Traditional name: 2-(pyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
• Synonyms: 1-[2-(1H-pyrazol-1-yl)butanoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7731323
• LogD (pH = 7.4): 0.7712077
• Log P: 1.0246654
• Molar Refractivity: 105.0507 cm^3
• Polarizability: 36.24878 Å^3
• Polar Surface Area: 54.26 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: 0.97
• LOG S: -1.12
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5