2-{[(4-hydroxyphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 753267
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: c12n(nc(c1)CNC(=O)c1ccc(cc1)O)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: Oc1ccc(cc1)C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C
• InChI: InChI=1S/C18H23N5O3/c1-21(2)18(26)22-8-3-9-23-15(12-22)10-14(20-23)11-19-17(25)13-4-6-16(24)7-5-13/h4-7,10,24H,3,8-9,11-12H2,1-2H3,(H,19,25)
• InChIKey: BLNNUWCDTQKXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-hydroxyphenyl)formamido]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(4-hydroxyphenyl)formamido]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(4-hydroxybenzoyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.473379
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.067848474
• LogD (pH = 7.4): 0.033359293
• Log P: 0.06833554
• Molar Refractivity: 109.0657 cm^3
• Polarizability: 36.554535 Å^3
• Polar Surface Area: 90.7 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: 0.48
• LOG S: -1.64
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 3