1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase ID: 589165
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CCC1)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C21H23N5O/c27-21(19-6-1-7-20(15-19)26-12-3-9-23-26)25-11-4-10-24(13-14-25)17-18-5-2-8-22-16-18/h1-3,5-9,12,15-16H,4,10-11,13-14,17H2
• InChIKey: FATAHUAJMSGCRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC Traditional name: 1-[3-(pyrazol-1-yl)benzoyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• Synonyms: 1-[3-(1H-pyrazol-1-yl)benzoyl]-4-(3-pyridinylmethyl)-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.042774066
• LogD (pH = 7.4): 1.5100813
• Log P: 1.7709367
• Molar Refractivity: 106.6627 cm^3
• Polarizability: 40.78329 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.62
• LOG S: -1.06
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4