1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

• ChemBase ID: 389432
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: c1(cn(nc1)CC)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H28N4/c1-2-24-16-17(14-21-24)15-22-8-5-9-23(11-10-22)20-12-18-6-3-4-7-19(18)13-20/h3-4,6-7,14,16,20H,2,5,8-13,15H2,1H3
• InChIKey: BRONELIWRDTLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7518572
• LogD (pH = 7.4): 0.5410509
• Log P: 2.7191799
• Molar Refractivity: 111.5156 cm^3
• Polarizability: 38.368313 Å^3
• Polar Surface Area: 24.3 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: 2.42
• LOG S: -2.62
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4