5-acetyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 717248
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N(Cc1nc(sc1)C(C)C)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H25N5O2S/c1-12(2)17-19-14(11-26-17)9-21(4)18(25)16-8-15-10-22(13(3)24)6-5-7-23(15)20-16/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: WQAUUGDKNOOLNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-acetyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8924052
• LogD (pH = 7.4): 0.8929928
• Log P: 0.8930003
• Molar Refractivity: 111.9899 cm^3
• Polarizability: 38.06155 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.4
• LOG S: -2.91
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4