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

• ChemBase ID: 324758
• Molecular Formular: C17H21F3N4O2
• Molecular Mass: 370.3694496
• Monoisotopic Mass: 370.16166059
• SMILES: c1(c(cc(o1)C)CNC(=O)CCc1nn2c(c1)CNCCC2)C(F)(F)F
• Canonical SMILES: O=C(NCc1cc(oc1C(F)(F)F)C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H21F3N4O2/c1-11-7-12(16(26-11)17(18,19)20)9-22-15(25)4-3-13-8-14-10-21-5-2-6-24(14)23-13/h7-8,21H,2-6,9-10H2,1H3,(H,22,25)
• InChIKey: VEXCLRPNPWGQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56789
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8928491
• LogD (pH = 7.4): -0.27142328
• Log P: 1.0029866
• Molar Refractivity: 101.3139 cm^3
• Polarizability: 33.218056 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.7
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 6