N-cyclopentyl-2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 859068
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCCN(C(=O)NC1CCCC1)C2
• Canonical SMILES: CN(Cc1ccno1)Cc1nn2c(c1)CN(CCC2)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23(14-18-7-8-20-27-18)12-16-11-17-13-24(9-4-10-25(17)22-16)19(26)21-15-5-2-3-6-15/h7-8,11,15H,2-6,9-10,12-14H2,1H3,(H,21,26)
• InChIKey: ONEUVVYCTMZRMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N-cyclopentyl-2-{[methyl(1,2-oxazol-5-ylmethyl)amino]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N-cyclopentyl-2-{[(5-isoxazolylmethyl)(methyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952029
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07491297
• LogD (pH = 7.4): 0.6395021
• Log P: 0.6545536
• Molar Refractivity: 114.4884 cm^3
• Polarizability: 39.087563 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.71
• LOG S: -2.52
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 5