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

• ChemBase ID: 455893
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(ccs1)C)CCC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1sccc1C
• InChI: InChI=1S/C15H17N3O3S/c1-10-4-7-22-13(10)14(19)17-5-3-6-18-11(9-17)8-12(16-18)15(20)21-2/h4,7-8H,3,5-6,9H2,1-2H3
• InChIKey: OPLRQAWWAFTKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(3-methylthiophene-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(3-methylthiophene-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(3-methyl-2-thienyl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8476372
• LogD (pH = 7.4): 1.8476374
• Log P: 1.8476374
• Molar Refractivity: 94.8041 cm^3
• Polarizability: 31.1507 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -3.02
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3