5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 750082
• Molecular Formular: C18H20N8O
• Molecular Mass: 364.4044
• Monoisotopic Mass: 364.1760073
• SMILES: c1(n[nH]c(c1)Cn1nc(cc1C)C)C(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)c1n[nH]c(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C18H20N8O/c1-12-6-13(2)26(22-12)10-15-8-17(21-20-15)18(27)24-4-3-5-25-16(11-24)7-14(9-19)23-25/h6-8H,3-5,10-11H2,1-2H3,(H,20,21)
• InChIKey: WXHRNYFQNVICNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-{5-[(3,5-dimethylpyrazol-1-yl)methyl]-1H-pyrazole-3-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-({5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-1H-pyrazol-3-yl}carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.097439
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56445384
• LogD (pH = 7.4): 0.5588027
• Log P: 0.56725395
• Molar Refractivity: 123.0194 cm^3
• Polarizability: 36.601295 Å^3
• Polar Surface Area: 108.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.65
• LOG S: -2.02
• Polar Surface Area: 108.42 Å^2
• Rotatable Bonds: 3