5-acetyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 670865
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C21H26N4O3/c1-14(26)24-7-4-8-25-17(13-24)10-18(23-25)20(27)22-12-15-5-6-19-16(9-15)11-21(2,3)28-19/h5-6,9-10H,4,7-8,11-13H2,1-3H3,(H,22,27)
• InChIKey: PSEWLYYRDZIKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.056787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1418406
• LogD (pH = 7.4): 1.1418415
• Log P: 1.1418417
• Molar Refractivity: 117.5947 cm^3
• Polarizability: 40.193054 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.85
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3