1-[2-(3-aminopyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 332046
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CC(CC1)N
• Canonical SMILES: NC1CCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C14H21N5O2/c1-10(20)17-4-2-5-19-12(9-17)7-13(16-19)14(21)18-6-3-11(15)8-18/h7,11H,2-6,8-9,15H2,1H3
• InChIKey: WKPFOXOTGBQSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-aminopyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(3-aminopyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 1-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]pyrrolidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.762066
• LogD (pH = 7.4): -3.7315562
• Log P: -1.7871063
• Molar Refractivity: 89.5654 cm^3
• Polarizability: 29.71796 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -3.11
• LOG S: 0.02
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 1