N-cyclopropyl-3-[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 851441
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)CC1COCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)CC1COCC1
• InChI: InChI=1S/C18H28N4O2/c23-18(19-15-2-3-15)5-4-16-10-17-12-21(7-1-8-22(17)20-16)11-14-6-9-24-13-14/h10,14-15H,1-9,11-13H2,(H,19,23)
• InChIKey: WUFZEGFCFZPGCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[5-(oxolan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• Synonyms: N-cyclopropyl-3-[5-(tetrahydro-3-furanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.460426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6916783
• LogD (pH = 7.4): -0.91893387
• Log P: 0.008244372
• Molar Refractivity: 104.2866 cm^3
• Polarizability: 35.925476 Å^3
• Polar Surface Area: 59.39 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: -0.65
• LOG S: -2.38
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6