2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-imidazole

• ChemBase ID: 778295
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)c1nc([nH]c1)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1c[nH]c(n1)C)N1CCCC1
• InChI: InChI=1S/C17H22N6O2/c1-12-18-10-15(19-12)17(25)22-7-4-8-23-13(11-22)9-14(20-23)16(24)21-5-2-3-6-21/h9-10H,2-8,11H2,1H3,(H,18,19)
• InChIKey: ZAFSVCMXCVVMCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-imidazole
• IUPAC Traditional name: 2-methyl-4-[2-(pyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1H-imidazole
• Synonyms: 5-[(2-methyl-1H-imidazol-4-yl)carbonyl]-2-(pyrrolidin-1-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.412844
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.31456786
• LogD (pH = 7.4): -0.28829464
• Log P: -0.28790742
• Molar Refractivity: 104.284 cm^3
• Polarizability: 34.33766 Å^3
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.75
• LOG S: -2.36
• Polar Surface Area: 87.12 Å^2
• Rotatable Bonds: 2