5-methyl-N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 374292
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NC1CC(=O)N(C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-4-6-16(7-5-14)24-12-15(10-19(24)26)21-20(27)18-11-17-13-23(2)8-3-9-25(17)22-18/h4-7,11,15H,3,8-10,12-13H2,1-2H3,(H,21,27)
• InChIKey: ZAABGCSGLDXOTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.145315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5036219
• LogD (pH = 7.4): 0.8744483
• Log P: 1.0261328
• Molar Refractivity: 114.8007 cm^3
• Polarizability: 39.104168 Å^3
• Polar Surface Area: 70.47 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: 2.1
• LOG S: -3.68
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3