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

• ChemBase ID: 531755
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nn2c(c1)CN(Cc1cc(c(cc1C)OC)C)CCC2)C(=O)N1CCCC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C22H30N4O2/c1-16-12-21(28-3)17(2)11-18(16)14-24-7-6-10-26-19(15-24)13-20(23-26)22(27)25-8-4-5-9-25/h11-13H,4-10,14-15H2,1-3H3
• InChIKey: HVIQHCDFPZZZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidine
• IUPAC Traditional name: 1-{5-[(4-methoxy-2,5-dimethylphenyl)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}pyrrolidine
• Synonyms: 5-(4-methoxy-2,5-dimethylbenzyl)-2-(pyrrolidin-1-ylcarbonyl)-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): 1.209085
• LogD (pH = 7.4): 2.650897
• Log P: 2.8342235
• Molar Refractivity: 123.477 cm^3
• Polarizability: 42.176277 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -4.15
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4