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

• ChemBase ID: 616081
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1n[nH]c2c1cccc2)NC1CC1
• InChI: InChI=1S/C19H20N6O2/c26-18(20-12-6-7-12)16-10-13-11-24(8-3-9-25(13)23-16)19(27)17-14-4-1-2-5-15(14)21-22-17/h1-2,4-5,10,12H,3,6-9,11H2,(H,20,26)(H,21,22)
• InChIKey: FKFZHNWLWNPGFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.191532
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8666409
• LogD (pH = 7.4): 0.8659666
• Log P: 0.86665076
• Molar Refractivity: 111.6771 cm^3
• Polarizability: 38.172474 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.6
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3