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

• ChemBase ID: 417100
• Molecular Formular: C20H26F2N4O
• Molecular Mass: 376.4434464
• Monoisotopic Mass: 376.20746791
• SMILES: c12n(nc(c1)CNC(=O)CCc1cc(c(cc1)F)F)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H26F2N4O/c1-2-8-25-9-3-10-26-17(14-25)12-16(24-26)13-23-20(27)7-5-15-4-6-18(21)19(22)11-15/h4,6,11-12H,2-3,5,7-10,13-14H2,1H3,(H,23,27)
• InChIKey: JQASBPYAHNDZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202568
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.31144735
• LogD (pH = 7.4): 1.4261187
• Log P: 2.6206682
• Molar Refractivity: 112.7013 cm^3
• Polarizability: 38.26057 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.85
• LOG S: -3.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7