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

• ChemBase ID: 816991
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H28N4O/c1-2-6-20-19(15-22-23-20)21(26)25-10-5-9-24(11-12-25)18-13-16-7-3-4-8-17(16)14-18/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3,(H,22,23)
• InChIKey: HOXBYERVWUGIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466648
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.061584387
• LogD (pH = 7.4): 1.8241966
• Log P: 2.871766
• Molar Refractivity: 105.6995 cm^3
• Polarizability: 39.658745 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: 3.04
• LOG S: -4.37
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4