N-phenyl-5-[2-(pyrrolidin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 763849
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)C(N1CCCC1)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-16(24-10-5-6-11-24)21(28)25-12-7-13-26-18(15-25)14-19(23-26)20(27)22-17-8-3-2-4-9-17/h2-4,8-9,14,16H,5-7,10-13,15H2,1H3,(H,22,27)
• InChIKey: VKYYAVXPAFVXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-[2-(pyrrolidin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-[2-(pyrrolidin-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-phenyl-5-(2-pyrrolidin-1-ylpropanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.552917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7636586
• LogD (pH = 7.4): 1.0024688
• Log P: 1.7216282
• Molar Refractivity: 121.1746 cm^3
• Polarizability: 41.292316 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: 4
• H Donor: 1
• Log P: 1.5
• LOG S: -3.27
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4