3,5-dimethyl-1-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)-1H-pyrazole

• ChemBase ID: 354107
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1CC(n2nc(cc2C)C)C1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H24N6O/c1-12-7-13(2)23(18-12)15-10-21(11-15)17(24)16-8-14-9-20(3)5-4-6-22(14)19-16/h7-8,15H,4-6,9-11H2,1-3H3
• InChIKey: HNJPWFCAODBSBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-(1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}azetidin-3-yl)pyrazole
• Synonyms: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-5-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2480702
• LogD (pH = 7.4): 0.13207625
• Log P: 0.28353587
• Molar Refractivity: 115.2126 cm^3
• Polarizability: 34.642315 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -1.27
• LOG S: -1.82
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 2