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

• ChemBase ID: 605013
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-14-11-18(21-20-14)19(24)23-8-4-7-22(9-10-23)17-12-15-5-2-3-6-16(15)13-17/h2-3,5-6,11,17H,4,7-10,12-13H2,1H3,(H,20,21)
• InChIKey: BRJUDRFMESDHIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.862613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1745387
• LogD (pH = 7.4): 0.5850729
• Log P: 1.4886736
• Molar Refractivity: 96.3491 cm^3
• Polarizability: 35.976234 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -2.72
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2