5-(4-chloro-1H-pyrazole-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 568940
• Molecular Formular: C15H17ClN6O2
• Molecular Mass: 348.78748
• Monoisotopic Mass: 348.11015149
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c[nH]n1)Cl)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)C(=O)c1n[nH]cc1Cl)NC1CC1
• InChI: InChI=1S/C15H17ClN6O2/c16-11-7-17-19-13(11)15(24)21-4-1-5-22-10(8-21)6-12(20-22)14(23)18-9-2-3-9/h6-7,9H,1-5,8H2,(H,17,19)(H,18,23)
• InChIKey: RJCOFZOUOGDHHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-1H-pyrazole-3-carbonyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-(4-chloro-1H-pyrazole-3-carbonyl)-N-cyclopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.089069
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45180517
• LogD (pH = 7.4): 0.45093644
• Log P: 0.45181754
• Molar Refractivity: 100.1542 cm^3
• Polarizability: 32.730083 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.28
• LOG S: -3.29
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3