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

• ChemBase ID: 504718
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2Cc3n(nc(c3)C)CCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCCn2c(C1)cc(n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-14-11-16(3)25(22-14)18-7-5-17(6-8-18)20(26)23-9-4-10-24-19(13-23)12-15(2)21-24/h5-8,11-12H,4,9-10,13H2,1-3H3
• InChIKey: VNKDBIYTCXBNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7780294
• LogD (pH = 7.4): 1.7801011
• Log P: 1.7801275
• Molar Refractivity: 113.9141 cm^3
• Polarizability: 38.55729 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.64
• LOG S: -3.15
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 2