methyl 5-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 782441
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(cc1)C1NCCC1)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C18H22N4O3S/c1-25-18(24)14-10-12-11-21(8-3-9-22(12)20-14)17(23)16-6-5-15(26-16)13-4-2-7-19-13/h5-6,10,13,19H,2-4,7-9,11H2,1H3
• InChIKey: UUFMRRJDVAFGGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(5-pyrrolidin-2-yl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6725934
• LogD (pH = 7.4): -0.5293685
• Log P: 1.4905688
• Molar Refractivity: 110.0062 cm^3
• Polarizability: 37.533726 Å^3
• Polar Surface Area: 76.46 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: 1.04
• LOG S: -2.82
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4