N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 854007
• Molecular Formular: C21H28N4O
• Molecular Mass: 352.47322
• Monoisotopic Mass: 352.22631154
• SMILES: C1(C(C1)(C)C)(CN(C(=O)c1nn2c(c1)CNCCC2)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CNCCC2)CC1(CC1(C)C)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-20(2)14-21(20,16-8-5-4-6-9-16)15-24(3)19(26)18-12-17-13-22-10-7-11-25(17)23-18/h4-6,8-9,12,22H,7,10-11,13-15H2,1-3H3
• InChIKey: NFZGDLSXZVGDAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.28191838
• LogD (pH = 7.4): 1.4443551
• Log P: 2.3311818
• Molar Refractivity: 114.9419 cm^3
• Polarizability: 39.81479 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.84
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4