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

• ChemBase ID: 421467
• Molecular Formular: C25H28N4O2
• Molecular Mass: 416.51542
• Monoisotopic Mass: 416.22122616
• SMILES: c1(c(n[nH]c1)c1cc2c(OCO2)cc1)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: C1CN(CCN(C1)C1Cc2c(C1)cccc2)Cc1c[nH]nc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28N4O2/c1-2-5-19-13-22(12-18(19)4-1)29-9-3-8-28(10-11-29)16-21-15-26-27-25(21)20-6-7-23-24(14-20)31-17-30-23/h1-2,4-7,14-15,22H,3,8-13,16-17H2,(H,26,27)
• InChIKey: MVIUATFRFQPZTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.477523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27430674
• LogD (pH = 7.4): 1.5379403
• Log P: 3.895005
• Molar Refractivity: 122.0821 cm^3
• Polarizability: 48.176777 Å^3
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -3.54
• Polar Surface Area: 53.62 Å^2
• Rotatable Bonds: 4