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

• ChemBase ID: 642637
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N[C@@H]1[C@@H](N2CCOCC2)COC1
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N[C@H]1COC[C@@H]1N1CCOCC1
• InChI: InChI=1S/C17H27N5O3/c1-20-3-2-4-22-13(10-20)9-14(19-22)17(23)18-15-11-25-12-16(15)21-5-7-24-8-6-21/h9,15-16H,2-8,10-12H2,1H3,(H,18,23)/t15-,16-/m0/s1
• InChIKey: GOZMVVAGRBSSBW-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-methyl-N-[(3R,4R)-4-(morpholin-4-yl)oxolan-3-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-methyl-N-[(3R*,4R*)-4-morpholin-4-yltetrahydrofuran-3-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.115613
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4480343
• LogD (pH = 7.4): -0.84320647
• Log P: -0.687717
• Molar Refractivity: 105.3896 cm^3
• Polarizability: 36.135292 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.36
• LOG S: -2.75
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 3