N-cyclopropyl-3-[5-(2-methylbutanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 582330
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)C(CC)C)C2
• Canonical SMILES: CCC(C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1)C
• InChI: InChI=1S/C18H28N4O2/c1-3-13(2)18(24)21-9-4-10-22-16(12-21)11-15(20-22)7-8-17(23)19-14-5-6-14/h11,13-14H,3-10,12H2,1-2H3,(H,19,23)
• InChIKey: YRFRGWYLVBSPTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-[5-(2-methylbutanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• IUPAC Traditional name: N-cyclopropyl-3-[5-(2-methylbutanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide
• Synonyms: N-cyclopropyl-3-[5-(2-methylbutanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9044051
• LogD (pH = 7.4): 0.904454
• Log P: 0.9044546
• Molar Refractivity: 103.7665 cm^3
• Polarizability: 35.727345 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.28
• LOG S: -3.17
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6