5-methyl-2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-3-carboxamide

• ChemBase ID: 366164
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1cc2n(n1)CCCNC2)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-10-18(19(26-14)15-6-3-2-4-7-15)20(25)22-12-16-11-17-13-21-8-5-9-24(17)23-16/h2-4,6-7,10-11,21H,5,8-9,12-13H2,1H3,(H,22,25)
• InChIKey: YSCRGUMBXIRMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-3-carboxamide
• IUPAC Traditional name: 5-methyl-2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}furan-3-carboxamide
• Synonyms: 5-methyl-2-phenyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3303757
• LogD (pH = 7.4): 0.2981237
• Log P: 1.5551853
• Molar Refractivity: 111.7256 cm^3
• Polarizability: 39.070007 Å^3
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.34
• Polar Surface Area: 72.09 Å^2
• Rotatable Bonds: 4