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

• ChemBase ID: 549588
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c12n(nc(c1)CNC(=O)CCc1cn(nc1)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C18H28N6O/c1-3-7-23-8-4-9-24-17(14-23)10-16(21-24)12-19-18(25)6-5-15-11-20-22(2)13-15/h10-11,13H,3-9,12,14H2,1-2H3,(H,19,25)
• InChIKey: PRFTWIYFXKZZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-4-yl)-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC Traditional name: 3-(1-methylpyrazol-4-yl)-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• Synonyms: 3-(1-methyl-1H-pyrazol-4-yl)-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: 15.333775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1690946
• LogD (pH = 7.4): -0.43142632
• Log P: 0.7631244
• Molar Refractivity: 121.1719 cm^3
• Polarizability: 37.479855 Å^3
• Polar Surface Area: 67.98 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: -0.21
• LOG S: -2.84
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 7