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

• ChemBase ID: 323326
• Molecular Formular: C16H27N5O
• Molecular Mass: 305.41848
• Monoisotopic Mass: 305.22156051
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC1CCNCC1
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC1CCNCC1)C
• InChI: InChI=1S/C16H27N5O/c1-12(2)20-8-3-9-21-14(11-20)10-15(19-21)16(22)18-13-4-6-17-7-5-13/h10,12-13,17H,3-9,11H2,1-2H3,(H,18,22)
• InChIKey: IVDHYGHBGLNYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.168745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.223693
• LogD (pH = 7.4): -2.88564
• Log P: 0.028246414
• Molar Refractivity: 99.2049 cm^3
• Polarizability: 33.591873 Å^3
• Polar Surface Area: 62.19 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: -0.35
• LOG S: -2.44
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3