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

• ChemBase ID: 467886
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1[nH]nc(c1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1[nH]nc(c1)C)C
• InChI: InChI=1S/C16H24N6O/c1-11(2)21-5-4-6-22-14(10-21)8-15(20-22)16(23)17-9-13-7-12(3)18-19-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,17,23)(H,18,19)
• InChIKey: GTQHHQCRXMYFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.942742
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.568361
• LogD (pH = 7.4): 0.08652235
• Log P: 0.46451664
• Molar Refractivity: 101.8175 cm^3
• Polarizability: 33.60208 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -2.9
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4