1-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 346769
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3n(cnc3)CCC2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H21N5O/c1-14-10-15(2)24(21-14)17-6-4-16(5-7-17)19(25)22-8-3-9-23-13-20-11-18(23)12-22/h4-7,10-11,13H,3,8-9,12H2,1-2H3
• InChIKey: CPNVSPZERITHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}phenyl)-3,5-dimethylpyrazole
• Synonyms: 8-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84969133
• LogD (pH = 7.4): 1.293619
• Log P: 1.3261033
• Molar Refractivity: 98.2707 cm^3
• Polarizability: 36.801846 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.8
• LOG S: -2.33
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 2