5-benzyl-N-[1-(furan-2-yl)ethyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 609281
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N(C(c1occc1)C)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1)C(c1ccco1)C
• InChI: InChI=1S/C22H26N4O2/c1-17(21-10-6-13-28-21)24(2)22(27)20-14-19-16-25(11-7-12-26(19)23-20)15-18-8-4-3-5-9-18/h3-6,8-10,13-14,17H,7,11-12,15-16H2,1-2H3
• InChIKey: HLXYIXIFBRNDSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-N-[1-(furan-2-yl)ethyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-benzyl-N-[1-(furan-2-yl)ethyl]-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-benzyl-N-[1-(2-furyl)ethyl]-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1265525
• LogD (pH = 7.4): 2.5740361
• Log P: 2.7605493
• Molar Refractivity: 120.8127 cm^3
• Polarizability: 41.471794 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.71
• LOG S: -4.27
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 5