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

• ChemBase ID: 605629
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N1C(c2c(C)cccc2)CCC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N1CCCC1c1ccccc1C
• InChI: InChI=1S/C20H26N4O/c1-15-7-3-4-8-17(15)19-9-5-11-23(19)20(25)18-13-16-14-22(2)10-6-12-24(16)21-18/h3-4,7-8,13,19H,5-6,9-12,14H2,1-2H3
• InChIKey: IOKKWMSNHSJHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(2-methylphenyl)pyrrolidine
• IUPAC Traditional name: 1-{5-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-2-(2-methylphenyl)pyrrolidine
• Synonyms: 5-methyl-2-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}-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): 1.009459
• LogD (pH = 7.4): 2.3868544
• Log P: 2.5382404
• Molar Refractivity: 111.6428 cm^3
• Polarizability: 37.893044 Å^3
• Polar Surface Area: 41.37 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: 2.31
• LOG S: -3.64
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2