3-{5-[(5-cyano-1-methyl-1H-pyrrol-3-yl)methyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

• ChemBase ID: 787309
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)Cc1cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1cc(cn1C)CN1CCCn2c(C1)cc(n2)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H26N6O/c1-24-12-15(9-18(24)11-21)13-25-7-2-8-26-19(14-25)10-17(23-26)5-6-20(27)22-16-3-4-16/h9-10,12,16H,2-8,13-14H2,1H3,(H,22,27)
• InChIKey: CQGGEDCLUMSFRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.45243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1063416
• LogD (pH = 7.4): 0.48999292
• Log P: 0.7936001
• Molar Refractivity: 115.5601 cm^3
• Polarizability: 39.48532 Å^3
• Polar Surface Area: 78.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.69
• LOG S: -2.86
• Polar Surface Area: 78.88 Å^2
• Rotatable Bonds: 6