methyl 5-{2-[(3-methylphenyl)carbamoyl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 827103
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(nn2c(c1)CN(C(=O)CC(=O)Nc1cc(ccc1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)CC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C19H22N4O4/c1-13-5-3-6-14(9-13)20-17(24)11-18(25)22-7-4-8-23-15(12-22)10-16(21-23)19(26)27-2/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H,20,24)
• InChIKey: ILIHJSRRJFJDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{2-[(3-methylphenyl)carbamoyl]acetyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-{2-[(3-methylphenyl)carbamoyl]acetyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-{3-[(3-methylphenyl)amino]-3-oxopropanoyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4071118
• LogD (pH = 7.4): 1.407111
• Log P: 1.4071119
• Molar Refractivity: 111.8651 cm^3
• Polarizability: 37.54879 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.84
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5