5-methyl-2-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-imidazole-4-carboxamide

• ChemBase ID: 860882
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H22N6O/c1-13-17(23-18(22-13)14-6-3-2-4-7-14)19(26)21-11-15-10-16-12-20-8-5-9-25(16)24-15/h2-4,6-7,10,20H,5,8-9,11-12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: NILXKEKFKCNOEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.614194
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7519855
• LogD (pH = 7.4): -0.1173511
• Log P: 0.9250341
• Molar Refractivity: 121.8829 cm^3
• Polarizability: 38.332363 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.49
• LOG S: -3.03
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4