N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 659851
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCC1CN(c2ccc(cc2)C)CC1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCC1CCN(C1)c1ccc(cc1)C
• InChI: InChI=1S/C22H31N5O/c1-17-3-6-20(7-4-17)26-12-9-18(16-26)14-24-22(28)8-5-19-13-21-15-23-10-2-11-27(21)25-19/h3-4,6-7,13,18,23H,2,5,8-12,14-16H2,1H3,(H,24,28)
• InChIKey: ZVUNNTYBWRMXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-{[1-(4-methylphenyl)-3-pyrrolidinyl]methyl}-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.881626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.590962
• LogD (pH = 7.4): 0.3493342
• Log P: 1.6297935
• Molar Refractivity: 124.296 cm^3
• Polarizability: 42.926025 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.78
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6