2-[2-(phenylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxamide

• ChemBase ID: 555012
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(nn2c(c1)CN(c1c(C(=O)N)cccn1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1cc2n(n1)CCCN(C2)c1ncccc1C(=O)N)Nc1ccccc1
• InChI: InChI=1S/C20H20N6O2/c21-18(27)16-8-4-9-22-19(16)25-10-5-11-26-15(13-25)12-17(24-26)20(28)23-14-6-2-1-3-7-14/h1-4,6-9,12H,5,10-11,13H2,(H2,21,27)(H,23,28)
• InChIKey: VVWSXUPGRQXSCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(phenylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[2-(phenylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-3-carboxamide
• Synonyms: 5-[3-(aminocarbonyl)pyridin-2-yl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.525467
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.614234
• LogD (pH = 7.4): 1.7452388
• Log P: 1.7472193
• Molar Refractivity: 119.173 cm^3
• Polarizability: 39.003036 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.66
• LOG S: -3.36
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 4