3-(propoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine

• ChemBase ID: 830901
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1n2c(cc1CN1CC(CC1)COCCC)CNCCC2
• Canonical SMILES: CCCOCC1CCN(C1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H28N4O/c1-2-8-21-13-14-4-7-19(11-14)12-15-9-16-10-17-5-3-6-20(16)18-15/h9,14,17H,2-8,10-13H2,1H3
• InChIKey: GACIHZMKKKFYTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• IUPAC Traditional name: 3-(propoxymethyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• Synonyms: 2-{[3-(propoxymethyl)-1-pyrrolidinyl]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): -4.359675
• LogD (pH = 7.4): -1.0347633
• Log P: 0.6888645
• Molar Refractivity: 96.8701 cm^3
• Polarizability: 33.27662 Å^3
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.16
• LOG S: -0.46
• Polar Surface Area: 42.32 Å^2
• Rotatable Bonds: 6