N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide

• ChemBase ID: 837330
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: C1(CC1)(C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C1(CC1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C21H26N4O2/c1-15-4-6-17(7-5-15)21(8-9-21)20(27)22-13-18-12-19-14-24(16(2)26)10-3-11-25(19)23-18/h4-7,12H,3,8-11,13-14H2,1-2H3,(H,22,27)
• InChIKey: DYJLBFOEQKRUDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-(4-methylphenyl)cyclopropane-1-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-(4-methylphenyl)cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.868563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3869274
• LogD (pH = 7.4): 1.3869553
• Log P: 1.3869557
• Molar Refractivity: 114.9806 cm^3
• Polarizability: 39.705097 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.64
• LOG S: -2.42
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4