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

• ChemBase ID: 321739
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: N1(C(=O)CCCn2nccc2)CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)CCCn1cccn1
• InChI: InChI=1S/C21H28N4O/c26-21(8-3-12-25-13-4-9-22-25)24-11-5-10-23(14-15-24)20-16-18-6-1-2-7-19(18)17-20/h1-2,4,6-7,9,13,20H,3,5,8,10-12,14-17H2
• InChIKey: JVHMFZXAFYZXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9436644
• LogD (pH = 7.4): 0.76864386
• Log P: 2.0650418
• Molar Refractivity: 115.3789 cm^3
• Polarizability: 39.952457 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.12
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5