1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane

• ChemBase ID: 778460
• Molecular Formular: C22H30N4
• Molecular Mass: 350.5004
• Monoisotopic Mass: 350.24704698
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4/c1-24-22(17-7-8-17)20(15-23-24)16-25-9-4-10-26(12-11-25)21-13-18-5-2-3-6-19(18)14-21/h2-3,5-6,15,17,21H,4,7-14,16H2,1H3
• InChIKey: OOLSMUTUEUCTMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.55558914
• LogD (pH = 7.4): 0.7802238
• Log P: 2.9857025
• Molar Refractivity: 119.1101 cm^3
• Polarizability: 41.240685 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: 2.94
• LOG S: -3.26
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4