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

• ChemBase ID: 729242
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(N3CCCC3)cc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C21H27N5O2/c1-16(27)25-11-4-12-26-20(15-25)13-18(23-26)14-22-21(28)17-5-7-19(8-6-17)24-9-2-3-10-24/h5-8,13H,2-4,9-12,14-15H2,1H3,(H,22,28)
• InChIKey: YJGRCKCENJKGHY-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)-4-(pyrrolidin-1-yl)benzamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-(pyrrolidin-1-yl)benzamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-pyrrolidin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7660754
• LogD (pH = 7.4): 0.7718613
• Log P: 0.7719356
• Molar Refractivity: 120.5843 cm^3
• Polarizability: 40.713737 Å^3
• Polar Surface Area: 70.47 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: 0.89
• LOG S: -2.74
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4