N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 755491
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: Cc1oc(c(c1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1)C
• InChI: InChI=1S/C21H30N4O2/c1-15-11-20(16(2)27-15)21(26)22-13-17-12-19-14-24(9-6-10-25(19)23-17)18-7-4-3-5-8-18/h11-12,18H,3-10,13-14H2,1-2H3,(H,22,26)
• InChIKey: BQWLNXZNWOBWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411133
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21699145
• LogD (pH = 7.4): 1.5562438
• Log P: 2.3698387
• Molar Refractivity: 118.1705 cm^3
• Polarizability: 40.208557 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.63
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 4