5-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 516556
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c12n(nc(c1)C#N)CCCN(C(=O)C(c1cc(ccc1)C)N(C)C)C2
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H23N5O/c1-14-6-4-7-15(10-14)18(22(2)3)19(25)23-8-5-9-24-17(13-23)11-16(12-20)21-24/h4,6-7,10-11,18H,5,8-9,13H2,1-3H3
• InChIKey: NURZDTLZESFMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[2-(dimethylamino)-2-(3-methylphenyl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-[(dimethylamino)(3-methylphenyl)acetyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.06918616
• LogD (pH = 7.4): 1.6616607
• Log P: 1.9611287
• Molar Refractivity: 108.7269 cm^3
• Polarizability: 37.06451 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.4
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 3