5-benzyl-N-methyl-N-(oxan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 861746
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)N(CC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C22H30N4O2/c1-24(17-20-10-5-6-13-28-20)22(27)21-14-19-16-25(11-7-12-26(19)23-21)15-18-8-3-2-4-9-18/h2-4,8-9,14,20H,5-7,10-13,15-17H2,1H3
• InChIKey: LIHYLWAZJJJSDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-N-methyl-N-(oxan-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-benzyl-N-methyl-N-(oxan-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-benzyl-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7882465
• LogD (pH = 7.4): 2.235838
• Log P: 2.4224122
• Molar Refractivity: 122.2461 cm^3
• Polarizability: 42.346317 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.98
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5