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

• ChemBase ID: 385979
• Molecular Formular: C18H30N4O2
• Molecular Mass: 334.4564
• Monoisotopic Mass: 334.23687622
• SMILES: c12n(nc(c1)CCC(=O)N1CCCC1)CCCN(C2)CC(O)CC
• Canonical SMILES: CCC(CN1CCCn2c(C1)cc(n2)CCC(=O)N1CCCC1)O
• InChI: InChI=1S/C18H30N4O2/c1-2-17(23)14-20-8-5-11-22-16(13-20)12-15(19-22)6-7-18(24)21-9-3-4-10-21/h12,17,23H,2-11,13-14H2,1H3
• InChIKey: NJSUMOBTUQYJAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.897096
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1155188
• LogD (pH = 7.4): -0.34636158
• Log P: 0.40237388
• Molar Refractivity: 106.1545 cm^3
• Polarizability: 36.5775 Å^3
• Polar Surface Area: 61.6 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: 0.97
• LOG S: -2.47
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 6