1-(2,3-dihydro-1H-inden-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine

• ChemBase ID: 313752
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: n12nc(cc1CNCCC2)CNC1CCN(c2cc3c(cc2)CCC3)CC1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CNC1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H31N5/c1-3-17-5-6-21(13-18(17)4-1)26-11-7-19(8-12-26)24-15-20-14-22-16-23-9-2-10-27(22)25-20/h5-6,13-14,19,23-24H,1-4,7-12,15-16H2
• InChIKey: PDGZBWOSKSQUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine
• Synonyms: 1-(2,3-dihydro-1H-inden-5-yl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2534637
• LogD (pH = 7.4): 0.11882162
• Log P: 2.3333232
• Molar Refractivity: 122.5399 cm^3
• Polarizability: 42.447895 Å^3
• Polar Surface Area: 45.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.15
• LOG S: -2.69
• Polar Surface Area: 45.12 Å^2
• Rotatable Bonds: 4