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

• ChemBase ID: 688926
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: n1n2c(cc1CN1CCN(C3Cc4c(C3)cccc4)CCC1)CNCCC2
• Canonical SMILES: C1CCn2c(CN1)cc(n2)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H31N5/c1-2-6-19-14-21(13-18(19)5-1)26-9-4-8-25(11-12-26)17-20-15-22-16-23-7-3-10-27(22)24-20/h1-2,5-6,15,21,23H,3-4,7-14,16-17H2
• InChIKey: DYWJLOGEJUWCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.4411383
• LogD (pH = 7.4): -1.4668496
• Log P: 1.8106285
• Molar Refractivity: 122.2667 cm^3
• Polarizability: 42.842987 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -2.07
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 3