1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]imidazolidin-2-one

• ChemBase ID: 711643
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c2n(c3cc(N4C(=O)NCC4)ccc3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C1NCCN1c1cccc(c1)n1ccnc1c1cc2n(n1)CCCNC2
• InChI: InChI=1S/C19H21N7O/c27-19-22-7-10-25(19)15-4-1-3-14(11-15)24-9-6-21-18(24)17-12-16-13-20-5-2-8-26(16)23-17/h1,3-4,6,9,11-12,20H,2,5,7-8,10,13H2,(H,22,27)
• InChIKey: CGNNDIMKPYXBJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)phenyl]imidazolidin-2-one
• IUPAC Traditional name: 1-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)phenyl]imidazolidin-2-one
• Synonyms: 1-{3-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]phenyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2758398
• LogD (pH = 7.4): -0.6857743
• Log P: 0.7620577
• Molar Refractivity: 133.2446 cm^3
• Polarizability: 39.705368 Å^3
• Polar Surface Area: 80.01 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: -0.03
• LOG S: -3.13
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 3