2-{2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-1,3-thiazole-4-carboxamide

• ChemBase ID: 468668
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c1(nc(cs1)C(=O)N)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)c1scc(n1)C(=O)N
• InChI: InChI=1S/C17H22N6O2S/c18-16(25)14-10-26-17(20-14)22-6-1-7-23-13(9-22)8-12(21-23)4-5-15(24)19-11-2-3-11/h8,10-11H,1-7,9H2,(H2,18,25)(H,19,24)
• InChIKey: JTBKZHQTTXTJHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(cyclopropylcarbamoyl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-{2-[2-(cyclopropylcarbamoyl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl}-1,3-thiazole-4-carboxamide
• Synonyms: 2-[2-[3-(cyclopropylamino)-3-oxopropyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1554985
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46007282
• LogD (pH = 7.4): 0.4601225
• Log P: 0.4601231
• Molar Refractivity: 109.5795 cm^3
• Polarizability: 36.67897 Å^3
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -2.03
• LOG S: -1.51
• Polar Surface Area: 106.14 Å^2
• Rotatable Bonds: 6