N-cyclopropyl-3-{5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 643697
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1oc(cc1)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)Cc1ccc(o1)C
• InChI: InChI=1S/C19H26N4O2/c1-14-3-7-18(25-14)13-22-9-2-10-23-17(12-22)11-16(21-23)6-8-19(24)20-15-4-5-15/h3,7,11,15H,2,4-6,8-10,12-13H2,1H3,(H,20,24)
• InChIKey: OSUPOZUZKSQOMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{5-[(5-methylfuran-2-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-cyclopropyl-3-{5-[(5-methyl-2-furyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.819682
• LogD (pH = 7.4): 0.722176
• Log P: 0.97375053
• Molar Refractivity: 107.8461 cm^3
• Polarizability: 36.815445 Å^3
• Polar Surface Area: 63.3 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: 0.38
• LOG S: -2.02
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6