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

• ChemBase ID: 564652
• Molecular Formular: C17H24N6OS
• Molecular Mass: 360.47706
• Monoisotopic Mass: 360.17323042
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: CC(N1CCCn2c(C1)cc(n2)C(=O)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C17H24N6OS/c1-12(2)21-4-3-5-23-14(11-21)8-15(20-23)16(24)18-9-13-10-22-6-7-25-17(22)19-13/h8,10,12H,3-7,9,11H2,1-2H3,(H,18,24)
• InChIKey: SFRGCCAGEHELNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.875904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89682704
• LogD (pH = 7.4): 0.7983621
• Log P: 1.1768961
• Molar Refractivity: 111.4568 cm^3
• Polarizability: 37.792717 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.37
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4