methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 587122
• Molecular Formular: C19H18FN5O3
• Molecular Mass: 383.3763232
• Monoisotopic Mass: 383.13936768
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CCC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H18FN5O3/c1-28-19(27)16-9-14-11-24(6-3-7-25(14)23-16)18(26)15-10-21-22-17(15)12-4-2-5-13(20)8-12/h2,4-5,8-10H,3,6-7,11H2,1H3,(H,21,22)
• InChIKey: QBRCTUUWWCBGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.521216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9012692
• LogD (pH = 7.4): 1.90097
• Log P: 1.9012963
• Molar Refractivity: 111.541 cm^3
• Polarizability: 38.109932 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.46
• LOG S: -4.1
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 4