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

• ChemBase ID: 553124
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2oc(C(=O)NC)cc2)ccn1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H20N6O2/c1-18-17(24)15-4-3-13(25-15)11-22-8-6-20-16(22)14-9-12-10-19-5-2-7-23(12)21-14/h3-4,6,8-9,19H,2,5,7,10-11H2,1H3,(H,18,24)
• InChIKey: JJRLESWZDGAFAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.143017
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0149338
• LogD (pH = 7.4): -1.3863857
• Log P: 0.06275448
• Molar Refractivity: 114.4205 cm^3
• Polarizability: 35.234463 Å^3
• Polar Surface Area: 89.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.54
• LOG S: -1.68
• Polar Surface Area: 89.91 Å^2
• Rotatable Bonds: 4