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

• ChemBase ID: 467121
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1ccc(C(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCCC2)NCc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C22H29N5O2/c28-21(9-8-19-14-20-16-23-10-3-13-27(20)25-19)24-15-17-4-6-18(7-5-17)22(29)26-11-1-2-12-26/h4-7,14,23H,1-3,8-13,15-16H2,(H,24,28)
• InChIKey: MEZAJCGCFHBAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}propanamide
• Synonyms: N-[4-(1-pyrrolidinylcarbonyl)benzyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.343492
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3267162
• LogD (pH = 7.4): -0.7052901
• Log P: 0.56912
• Molar Refractivity: 124.2124 cm^3
• Polarizability: 42.85338 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.0
• LOG S: -2.54
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6