4-cyano-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 319948
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: N#Cc1cn(c(c1)C(=O)NCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C15H18N6O/c1-20-10-11(7-16)5-14(20)15(22)18-8-12-6-13-9-17-3-2-4-21(13)19-12/h5-6,10,17H,2-4,8-9H2,1H3,(H,18,22)
• InChIKey: DDXHADDBSKTHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-cyano-1-methyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrole-2-carboxamide
• Synonyms: 4-cyano-1-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-1H-pyrrole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.157751
• LogD (pH = 7.4): -1.5292513
• Log P: -0.2721905
• Molar Refractivity: 94.3034 cm^3
• Polarizability: 30.813515 Å^3
• Polar Surface Area: 87.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.2
• LOG S: -2.78
• Polar Surface Area: 87.67 Å^2
• Rotatable Bonds: 3