N-cyclopropyl-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 604806
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NC3CC3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1cnn2c1cccc2)NC1CC1
• InChI: InChI=1S/C19H20N6O2/c26-18(21-13-5-6-13)16-10-14-12-23(7-3-9-24(14)22-16)19(27)15-11-20-25-8-2-1-4-17(15)25/h1-2,4,8,10-11,13H,3,5-7,9,12H2,(H,21,26)
• InChIKey: RQMHRYYZEPYBSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-cyclopropyl-5-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6876642
• LogD (pH = 7.4): 0.68767554
• Log P: 0.6876757
• Molar Refractivity: 121.9539 cm^3
• Polarizability: 37.494057 Å^3
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.37
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 3