N-({5-[(3-fluoro-4-methoxyphenyl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxyacetamide

• ChemBase ID: 696883
• Molecular Formular: C19H25FN4O3
• Molecular Mass: 376.4252032
• Monoisotopic Mass: 376.1910689
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)Cc1cc(c(cc1)OC)F
• Canonical SMILES: COCC(=O)NCc1cc2n(n1)CCCN(C2)Cc1ccc(c(c1)F)OC
• InChI: InChI=1S/C19H25FN4O3/c1-26-13-19(25)21-10-15-9-16-12-23(6-3-7-24(16)22-15)11-14-4-5-18(27-2)17(20)8-14/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H,21,25)
• InChIKey: JYFDTPXTKRRQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.97266
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1617515
• LogD (pH = 7.4): 0.42204255
• Log P: 0.7124077
• Molar Refractivity: 111.4186 cm^3
• Polarizability: 38.143326 Å^3
• Polar Surface Area: 68.62 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: -0.16
• LOG S: -3.12
• Polar Surface Area: 68.62 Å^2