1-(2,3-dihydro-1H-inden-2-yl)-4-(3-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepane

• ChemBase ID: 566301
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-6-18-15-20(23-22-18)21(26)25-10-5-9-24(11-12-25)19-13-16-7-3-4-8-17(16)14-19/h3-4,7-8,15,19H,2,5-6,9-14H2,1H3,(H,22,23)
• InChIKey: HSNCRFHOPJFICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(3-propyl-1H-pyrazole-5-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-(5-propyl-2H-pyrazole-3-carbonyl)-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.79793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.028084053
• LogD (pH = 7.4): 1.730427
• Log P: 2.616184
• Molar Refractivity: 105.577 cm^3
• Polarizability: 39.660175 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -3.84
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4