({5-benzoyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase ID: 576317
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c12n(nc(c1)CN(CCn1c(ncc1)C)C)CCCN(C(=O)c1ccccc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C(=O)c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C22H28N6O/c1-18-23-9-12-26(18)14-13-25(2)16-20-15-21-17-27(10-6-11-28(21)24-20)22(29)19-7-4-3-5-8-19/h3-5,7-9,12,15H,6,10-11,13-14,16-17H2,1-2H3
• InChIKey: JNRGCTAOLASOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({5-benzoyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC Traditional name: ({5-benzoyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• Synonyms: N-[(5-benzoyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2430378
• LogD (pH = 7.4): 0.8899597
• Log P: 1.2848676
• Molar Refractivity: 125.6214 cm^3
• Polarizability: 43.177788 Å^3
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.18
• LOG S: -3.52
• Polar Surface Area: 59.19 Å^2
• Rotatable Bonds: 6