5-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 389154
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCCc1ncccc1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCCc1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-14(2)22-10-5-11-23-16(13-22)12-17(21-23)18(24)20-9-7-15-6-3-4-8-19-15/h3-4,6,8,12,14H,5,7,9-11,13H2,1-2H3,(H,20,24)
• InChIKey: SZRKOTDMEVLTLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-isopropyl-N-[2-(pyridin-2-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-isopropyl-N-(2-pyridin-2-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060112
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8660401
• LogD (pH = 7.4): 0.8311362
• Log P: 1.2097735
• Molar Refractivity: 105.6814 cm^3
• Polarizability: 35.961292 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -0.96
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5