5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 826429
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1cc(nn1C)CC(C)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)7-13-9-16(21(3)19-13)17(24)22-5-4-6-23-15(11-22)8-14(10-18)20-23/h8-9,12H,4-7,11H2,1-3H3
• InChIKey: DPQZCKCXZCUKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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): 1.385224
• LogD (pH = 7.4): 1.3853078
• Log P: 1.3853089
• Molar Refractivity: 113.7182 cm^3
• Polarizability: 33.927174 Å^3
• Polar Surface Area: 79.74 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: 1.4
• LOG S: -3.04
• Polar Surface Area: 79.74 Å^2
• Rotatable Bonds: 3