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

• ChemBase ID: 776475
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(nn2c(c1)CN(c1nc3c(cc1)cccc3)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)c1ccc2c(n1)cccc2)NC1CC1
• InChI: InChI=1S/C20H21N5O/c26-20(21-15-7-8-15)18-12-16-13-24(10-3-11-25(16)23-18)19-9-6-14-4-1-2-5-17(14)22-19/h1-2,4-6,9,12,15H,3,7-8,10-11,13H2,(H,21,26)
• InChIKey: KQBHVDNKFRDMJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168749
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3061602
• LogD (pH = 7.4): 2.7110825
• Log P: 2.7199023
• Molar Refractivity: 111.8256 cm^3
• Polarizability: 38.670044 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.83
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 3