1-(3-phenylpropyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane

• ChemBase ID: 682984
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: C1(C(=O)N2CCN(CCC2)CCCc2ccccc2)(CC1)Cn1nccc1
• Canonical SMILES: O=C(C1(CC1)Cn1cccn1)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c27-21(22(10-11-22)19-26-16-5-12-23-26)25-15-6-14-24(17-18-25)13-4-9-20-7-2-1-3-8-20/h1-3,5,7-8,12,16H,4,6,9-11,13-15,17-19H2
• InChIKey: XQGNIBFEXDAXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-phenylpropyl)-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane
• IUPAC Traditional name: 1-(3-phenylpropyl)-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepane
• Synonyms: 1-(3-phenylpropyl)-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.08259537
• LogD (pH = 7.4): 1.6756246
• Log P: 2.7565684
• Molar Refractivity: 119.5184 cm^3
• Polarizability: 41.877052 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.78
• LOG S: -4.25
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 7