N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 348672
• Molecular Formular: C11H16N4O
• Molecular Mass: 220.27094
• Monoisotopic Mass: 220.13241115
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCCC2)NC1CC1
• InChI: InChI=1S/C11H16N4O/c16-11(13-8-2-3-8)10-6-9-7-12-4-1-5-15(9)14-10/h6,8,12H,1-5,7H2,(H,13,16)
• InChIKey: XEVPOWKHUWMWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.170691
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9199164
• LogD (pH = 7.4): -1.1937025
• Log P: -0.30637816
• Molar Refractivity: 71.7976 cm^3
• Polarizability: 22.876778 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.49
• LOG S: -0.84
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2