N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 770211
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C19H22N6O/c1-23-8-4-9-25-16(13-23)11-17(22-25)19(26)21-12-15-5-2-3-6-18(15)24-10-7-20-14-24/h2-3,5-7,10-11,14H,4,8-9,12-13H2,1H3,(H,21,26)
• InChIKey: BEJQOPSXFBNCBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)phenyl]methyl}-5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(1H-imidazol-1-yl)benzyl]-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.026602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9058313
• LogD (pH = 7.4): 0.914684
• Log P: 1.0987428
• Molar Refractivity: 122.4421 cm^3
• Polarizability: 38.417816 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.06
• LOG S: -2.66
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4