3-[5-(2-propoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 687263
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1
• InChI: InChI=1S/C19H32N4O2/c1-2-13-25-14-12-21-8-5-11-23-18(16-21)15-17(20-23)6-7-19(24)22-9-3-4-10-22/h15H,2-14,16H2,1H3
• InChIKey: BEVLXVRFCPGFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-propoxyethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-[5-(2-propoxyethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-1-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 2-[3-oxo-3-(1-pyrrolidinyl)propyl]-5-(2-propoxyethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0861537
• LogD (pH = 7.4): 0.5828519
• Log P: 0.98573333
• Molar Refractivity: 111.2355 cm^3
• Polarizability: 38.48858 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.16
• LOG S: -2.73
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8