1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxamide

• ChemBase ID: 497562
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CC(C(=O)N)CCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)N1CCCC(C1)C(=O)N)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)20-7-4-8-22-14(11-20)9-15(19-22)17(24)21-6-3-5-13(10-21)16(18)23/h9,12-13H,3-8,10-11H2,1-2H3,(H2,18,23)
• InChIKey: NZCWDRJSPMNMBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}piperidine-3-carboxamide
• Synonyms: 1-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.666324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0006516
• LogD (pH = 7.4): -0.34725118
• Log P: 0.030239781
• Molar Refractivity: 103.9953 cm^3
• Polarizability: 35.14099 Å^3
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.89
• LOG S: -1.33
• Polar Surface Area: 84.46 Å^2
• Rotatable Bonds: 3