N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 351401
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H28N6O/c1-12(2)23-8-5-9-24-15(11-23)10-17(22-24)18(25)19-7-6-16-13(3)20-21-14(16)4/h10,12H,5-9,11H2,1-4H3,(H,19,25)(H,20,21)
• InChIKey: LYBFTISVJCEUEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.029521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0024729
• LogD (pH = 7.4): 0.6546422
• Log P: 1.0327381
• Molar Refractivity: 111.8447 cm^3
• Polarizability: 37.200657 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.59
• LOG S: -2.22
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5