3-(2,5-dimethylphenyl)-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole

• ChemBase ID: 787129
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCn2c(C1)cnc2)C
• InChI: InChI=1S/C19H23N5/c1-14-4-5-15(2)18(8-14)19-16(9-21-22-19)11-23-6-3-7-24-13-20-10-17(24)12-23/h4-5,8-10,13H,3,6-7,11-12H2,1-2H3,(H,21,22)
• InChIKey: PUTOXBQTCDRVIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenyl)-4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole
• IUPAC Traditional name: 3-(2,5-dimethylphenyl)-4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-1H-pyrazole
• Synonyms: 8-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.486518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71567506
• LogD (pH = 7.4): 2.594811
• Log P: 2.91686
• Molar Refractivity: 98.3727 cm^3
• Polarizability: 37.975765 Å^3
• Polar Surface Area: 49.74 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: 2.09
• LOG S: -2.32
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3