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

• ChemBase ID: 490689
• Molecular Formular: C16H25N5O2
• Molecular Mass: 319.402
• Monoisotopic Mass: 319.20082507
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NC1C(=O)N(CC1)C
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NC1CCN(C1=O)C)C
• InChI: InChI=1S/C16H25N5O2/c1-11(2)20-6-4-7-21-12(10-20)9-14(18-21)15(22)17-13-5-8-19(3)16(13)23/h9,11,13H,4-8,10H2,1-3H3,(H,17,22)
• InChIKey: FTTLDNUFGHGPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108523
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4283035
• LogD (pH = 7.4): -0.7746339
• Log P: -0.39672786
• Molar Refractivity: 99.3904 cm^3
• Polarizability: 33.306496 Å^3
• Polar Surface Area: 70.47 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: -1.3
• LOG S: -1.73
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3