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

• ChemBase ID: 477067
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)CCc1nn2c(c1)CNCCC2)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-5-6-17(2)20(13-16)27-12-11-24(3)21(26)8-7-18-14-19-15-22-9-4-10-25(19)23-18/h5-6,13-14,22H,4,7-12,15H2,1-3H3
• InChIKey: BPZNELZOECQPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8604106
• LogD (pH = 7.4): 0.7610155
• Log P: 2.0354254
• Molar Refractivity: 118.7183 cm^3
• Polarizability: 41.27299 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -3.43
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7